7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[1-(pyridin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 666527
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NC(Cc3ncccc3)C)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NC(Cc1ccccn1)C
• InChI: InChI=1S/C27H29N5O3/c1-19(14-22-10-6-7-12-28-22)30-27(34)21-15-23-26(24(16-21)31-25(33)17-35-2)32(18-29-23)13-11-20-8-4-3-5-9-20/h3-10,12,15-16,18-19H,11,13-14,17H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: JKGNBNVUZXXMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[1-(pyridin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[1-(pyridin-2-yl)propan-2-yl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(methoxyacetyl)amino]-N-[1-methyl-2-(2-pyridinyl)ethyl]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7476091
• LogD (pH = 7.4): 2.8742578
• Log P: 2.8760798
• 摩尔折射率: 135.576 cm^3
• 极化性: 52.23461 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.16
• LOG S: -5.76
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9