ethyl 4-[1-benzyl-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 439843
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: n1(c2c(C(=O)N3CCN(C(=O)OCC)CC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C27H33N5O4/c1-5-36-27(35)31-13-11-30(12-14-31)26(34)22-15-21(29-25(33)18(2)3)16-23-24(22)32(19(4)28-23)17-20-9-7-6-8-10-20/h6-10,15-16,18H,5,11-14,17H2,1-4H3,(H,29,33)
• InChIKey: APSQIQNFKXZLNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-benzyl-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-benzyl-2-methyl-6-(2-methylpropanamido)-1,3-benzodiazole-4-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[1-benzyl-5-(isobutyrylamino)-2-methyl-1H-benzimidazol-7-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.318738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.945889
• LogD (pH = 7.4): 3.1564982
• Log P: 3.1600559
• 摩尔折射率: 138.5482 cm^3
• 极化性: 53.227974 Å^3
• 极化表面积: 96.77 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: 6
• 质子供体: 1
• Log P: 4.32
• LOG S: -7.42
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4