N-(2-{[5-acetamido-1-ethyl-2-(3-methoxyphenyl)-1H-1,3-benzodiazol-7-yl]formamido}ethyl)acetamide

• ChemBase编号: 314801
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c1(n(c2c(C(=O)NCCNC(=O)C)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C23H27N5O4/c1-5-28-21-19(23(31)25-10-9-24-14(2)29)12-17(26-15(3)30)13-20(21)27-22(28)16-7-6-8-18(11-16)32-4/h6-8,11-13H,5,9-10H2,1-4H3,(H,24,29)(H,25,31)(H,26,30)
• InChIKey: PVWVVKPWRVHMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[5-acetamido-1-ethyl-2-(3-methoxyphenyl)-1H-1,3-benzodiazol-7-yl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[6-acetamido-3-ethyl-2-(3-methoxyphenyl)-1,3-benzodiazol-4-yl]formamido}ethyl)acetamide
• 别名: 5-(acetylamino)-N-[2-(acetylamino)ethyl]-1-ethyl-2-(3-methoxyphenyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.545634
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.020837
• LogD (pH = 7.4): 1.0407163
• Log P: 1.0409765
• 摩尔折射率: 132.4103 cm^3
• 极化性: 47.322773 Å^3
• 极化表面积: 114.35 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: 3
• Log P: 2.54
• LOG S: -4.85
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6