2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-(3-methylbutyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 372081
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: n1c(n(c2c1cc(C(=O)NCCC(C)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)NCCC(C)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C24H30N4O3/c1-6-21-26-18-13-16(23(29)25-12-11-15(2)3)14-19(22(18)28(21)4)27-24(30)17-9-7-8-10-20(17)31-5/h7-10,13-15H,6,11-12H2,1-5H3,(H,25,29)(H,27,30)
• InChIKey: BTDRLLNSQLRPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-(3-methylbutyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-(3-methylbutyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-N-(3-methylbutyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.427342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7116747
• LogD (pH = 7.4): 3.9226592
• Log P: 3.9262288
• Molar Refractivity: 123.3268 cm^3
• Polarizability: 47.180603 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.79
• LOG S: -6.48
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5