N,6-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 738301
• Molecular Formular: C26H31N3O3S
• Molecular Mass: 465.60764
• Monoisotopic Mass: 465.20861287
• SMILES: c1(c(n(c(cc1=O)C)CC1OCCC1)CCc1ccccc1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)CC1CCCO1)C)C
• InChI: InChI=1S/C26H31N3O3S/c1-18-14-24(30)25(26(31)28(3)15-21-17-33-19(2)27-21)23(12-11-20-8-5-4-6-9-20)29(18)16-22-10-7-13-32-22/h4-6,8-9,14,17,22H,7,10-13,15-16H2,1-3H3
• InChIKey: LXCUPAFCOFPAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N,6-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)pyridine-3-carboxamide
• Synonyms: N,6-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3949018
• LogD (pH = 7.4): 3.3958719
• Log P: 3.3958843
• Molar Refractivity: 133.4534 cm^3
• Polarizability: 50.018105 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -4.98
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8