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

• ChemBase编号: 381001
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: c1(c2n(c(nc2cc(c1)NC=O)Cc1ccccc1)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=CNc1cc2nc(n(c2c(c1)C(=O)N(CCc1ccccn1)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H25N5O2/c1-29(13-11-19-10-6-7-12-26-19)25(32)21-15-20(27-17-31)16-22-24(21)30(2)23(28-22)14-18-8-4-3-5-9-18/h3-10,12,15-17H,11,13-14H2,1-2H3,(H,27,31)
• InChIKey: DUOAKRHCWDUGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-5-formamido-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-6-formamido-N,3-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-5-(formylamino)-N,1-dimethyl-N-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.346017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6014352
• LogD (pH = 7.4): 2.7507408
• Log P: 2.7528741
• 摩尔折射率: 124.905 cm^3
• 极化性: 47.86025 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: 2.6
• LOG S: -5.67
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7