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

• ChemBase编号: 361364
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCC(=O)Nc1cc(C(=O)N2CCN(CC2)C(=O)OCC)c2c(c1)nc(n2C)Cc1ccccc1
• InChI: InChI=1S/C26H31N5O4/c1-4-23(32)27-19-16-20(25(33)30-11-13-31(14-12-30)26(34)35-5-2)24-21(17-19)28-22(29(24)3)15-18-9-7-6-8-10-18/h6-10,16-17H,4-5,11-15H2,1-3H3,(H,27,32)
• InChIKey: AEUZVHKHAOBCED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.452831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6231165
• LogD (pH = 7.4): 2.7254467
• Log P: 2.7269363
• 摩尔折射率: 134.083 cm^3
• 极化性: 51.386383 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: 3.81
• LOG S: -6.45
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4