2-benzyl-N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 721556
• Molecular Formular: C25H27N5O2S
• Molecular Mass: 461.57918
• Monoisotopic Mass: 461.18854613
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1csc(n1)C)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H27N5O2S/c1-5-23(31)27-18-12-20(25(32)29(3)14-19-15-33-16(2)26-19)24-21(13-18)28-22(30(24)4)11-17-9-7-6-8-10-17/h6-10,12-13,15H,5,11,14H2,1-4H3,(H,27,31)
• InChIKey: ZMOBJDNTKJADSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-benzyl-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-propanamido-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-benzyl-N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(propionylamino)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1598835
• LogD (pH = 7.4): 3.2631247
• Log P: 3.2646258
• Molar Refractivity: 131.129 cm^3
• Polarizability: 50.12541 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -6.04
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6