1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-N-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 580368
• Molecular Formular: C23H25ClN2O3S
• Molecular Mass: 444.9742
• Monoisotopic Mass: 444.12744135
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COCc1c(c(=O)cc(n1CCc1cccc(c1)Cl)C)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C23H25ClN2O3S/c1-16-11-21(27)22(23(28)25(2)13-18-8-10-30-15-18)20(14-29-3)26(16)9-7-17-5-4-6-19(24)12-17/h4-6,8,10-12,15H,7,9,13-14H2,1-3H3
• InChIKey: KTTBULRRHUANRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-N-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• Synonyms: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-N-(3-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.006908
• LogD (pH = 7.4): 4.0069084
• Log P: 4.0069084
• Molar Refractivity: 124.4249 cm^3
• Polarizability: 46.21394 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.3
• LOG S: -5.08
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 7