methyl 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 750379
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)OC)Cc1ncccc1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1c2ccc(cc2n(c1=O)Cc1ccccn1)C(=O)OC
• InChI: InChI=1S/C22H26N4O3/c1-3-24-12-6-8-18(24)15-26-19-10-9-16(21(27)29-2)13-20(19)25(22(26)28)14-17-7-4-5-11-23-17/h4-5,7,9-11,13,18H,3,6,8,12,14-15H2,1-2H3
• InChIKey: PAAXIHXJXANBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(pyridin-2-ylmethyl)-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.034565862
• LogD (pH = 7.4): 1.8254383
• Log P: 2.6681747
• 摩尔折射率: 110.1643 cm^3
• 极化性: 42.404728 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 2.79
• LOG S: -3.16
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7