7-acetamido-1-[2-(pyridin-2-yl)ethyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 354954
• 分子式: C27H27N5O2
• 平均质量: 453.53558
• 单一同位素质量: 453.21647513
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NC3c4c(CCC3)cccc4)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C27H27N5O2/c1-18(33)30-25-16-20(27(34)31-23-11-6-8-19-7-2-3-10-22(19)23)15-24-26(25)32(17-29-24)14-12-21-9-4-5-13-28-21/h2-5,7,9-10,13,15-17,23H,6,8,11-12,14H2,1H3,(H,30,33)(H,31,34)
• InChIKey: WPMWITBHYHFTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-1-[2-(pyridin-2-yl)ethyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-1-[2-(pyridin-2-yl)ethyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-1-[2-(2-pyridinyl)ethyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.444636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0073714
• LogD (pH = 7.4): 3.3283782
• Log P: 3.333758
• 摩尔折射率: 132.1306 cm^3
• 极化性: 50.73869 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.04
• LOG S: -6.52
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6