3-(2-carbamoylethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 373687
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)CCC(=O)N)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1c2ccc(cc2n(c1=O)CCC(=O)N)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-2-20-8-3-4-13(20)11-22-14-6-5-12(17(24)25)10-15(14)21(18(22)26)9-7-16(19)23/h5-6,10,13H,2-4,7-9,11H2,1H3,(H2,19,23)(H,24,25)
• InChIKey: YPZKVFSHINUOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-carbamoylethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 3-(2-carbamoylethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 3-(3-amino-3-oxopropyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7891307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0868783
• LogD (pH = 7.4): -2.1167984
• Log P: -2.083204
• 摩尔折射率: 96.0679 cm^3
• 极化性: 36.565346 Å^3
• 极化表面积: 107.18 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: 2
• Log P: -0.31
• LOG S: -2.88
• 极化表面积: 110.56 Å^2
• 可自由旋转的化学键: 7