2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 340314
• Molecular Formular: C27H29N5O3
• Molecular Mass: 471.55086
• Monoisotopic Mass: 471.22703981
• SMILES: n1c(n(c2c1cc(C(=O)N(CCc1ncccc1)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C27H29N5O3/c1-5-24-29-21-16-18(27(34)31(2)15-13-19-10-8-9-14-28-19)17-22(25(21)32(24)3)30-26(33)20-11-6-7-12-23(20)35-4/h6-12,14,16-17H,5,13,15H2,1-4H3,(H,30,33)
• InChIKey: ZYXRWTOETDWDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.424788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1112597
• LogD (pH = 7.4): 3.3602355
• Log P: 3.3642719
• Molar Refractivity: 136.4342 cm^3
• Polarizability: 52.19275 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.92
• LOG S: -6.5
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6