3-(but-3-en-1-yl)-1-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 529778
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(=O)n(c2c(n1CCC=C)cc(C(=O)O)cc2)CC1CC1
• Canonical SMILES: C=CCCn1c(=O)n(c2c1cc(cc2)C(=O)O)CC1CC1
• InChI: InChI=1S/C16H18N2O3/c1-2-3-8-17-14-9-12(15(19)20)6-7-13(14)18(16(17)21)10-11-4-5-11/h2,6-7,9,11H,1,3-5,8,10H2,(H,19,20)
• InChIKey: PZBLIHIDLAOCKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-3-en-1-yl)-1-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 3-(but-3-en-1-yl)-1-(cyclopropylmethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 3-but-3-en-1-yl-1-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9772325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.162127
• LogD (pH = 7.4): -0.47850358
• Log P: 2.6934793
• 摩尔折射率: 79.3425 cm^3
• 极化性: 29.860659 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.21
• 极化表面积: 64.23 Å^2
• 可自由旋转的化学键: 6