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

• ChemBase编号: 478901
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(Cc1ccccc1)CCCC)c2)CCc1ncccc1
• Canonical SMILES: CCCCN(C(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C28H31N5O2/c1-3-4-15-32(19-22-10-6-5-7-11-22)28(35)23-17-25-27(26(18-23)31-21(2)34)33(20-30-25)16-13-24-12-8-9-14-29-24/h5-12,14,17-18,20H,3-4,13,15-16,19H2,1-2H3,(H,31,34)
• InChIKey: ZRAILTSMQMZTAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5687146
• LogD (pH = 7.4): 3.8872025
• Log P: 3.8925402
• 摩尔折射率: 138.7191 cm^3
• 极化性: 53.395256 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.37
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8