5-benzamido-1-cyclopentyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 414860
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(c1ccccc1)Nc1cc2ncn(c2c(c1)C(=O)N(CCc1ccccn1)C)C1CCCC1
• InChI: InChI=1S/C28H29N5O2/c1-32(16-14-21-11-7-8-15-29-21)28(35)24-17-22(31-27(34)20-9-3-2-4-10-20)18-25-26(24)33(19-30-25)23-12-5-6-13-23/h2-4,7-11,15,17-19,23H,5-6,12-14,16H2,1H3,(H,31,34)
• InChIKey: OVHPPIHMTUCAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzamido-1-cyclopentyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzamido-3-cyclopentyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(benzoylamino)-1-cyclopentyl-N-methyl-N-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.61353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9448533
• LogD (pH = 7.4): 4.0515695
• Log P: 4.0530443
• 摩尔折射率: 137.3166 cm^3
• 极化性: 52.716675 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.7
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7