5-acetamido-1-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 351628
• 分子式: C29H27N5O3
• 平均质量: 493.55638
• 单一同位素质量: 493.21138975
• SMILES: n1(c(nc2c1c(C(=O)NCc1c3c(ccc1)cccc3)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCc1cccc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C29H27N5O3/c1-19(35)32-22-16-24(29(36)31-18-21-10-7-9-20-8-3-4-11-23(20)21)27-26(17-22)33-28(34(27)14-15-37-2)25-12-5-6-13-30-25/h3-13,16-17H,14-15,18H2,1-2H3,(H,31,36)(H,32,35)
• InChIKey: ODZHNUMOIJNMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)-2-(pyridin-2-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-(2-methoxyethyl)-N-(1-naphthylmethyl)-2-(2-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.544478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6550903
• LogD (pH = 7.4): 3.6551285
• Log P: 3.6551292
• 摩尔折射率: 153.3823 cm^3
• 极化性: 56.851986 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.3
• LOG S: -6.96
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7