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

• ChemBase编号: 835033
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCC3CCCCC3)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C24H29N5O2/c1-17(30)28-22-14-19(24(31)26-15-18-7-3-2-4-8-18)13-21-23(22)29(16-27-21)12-10-20-9-5-6-11-25-20/h5-6,9,11,13-14,16,18H,2-4,7-8,10,12,15H2,1H3,(H,26,31)(H,28,30)
• InChIKey: BNEVSVZGQPMGJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4073882
• LogD (pH = 7.4): 2.729379
• Log P: 2.7347753
• 摩尔折射率: 121.0812 cm^3
• 极化性: 46.744476 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 3.75
• LOG S: -6.05
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7