1-(3-methylbutyl)-2-oxo-3-(pyridin-3-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 826109
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1cccnc1)C
• InChI: InChI=1S/C19H21N3O3/c1-13(2)7-9-21-16-6-5-15(18(23)24)10-17(16)22(19(21)25)12-14-4-3-8-20-11-14/h3-6,8,10-11,13H,7,9,12H2,1-2H3,(H,23,24)
• InChIKey: IHARPXFPSOUEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-2-oxo-3-(pyridin-3-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-(3-methylbutyl)-2-oxo-3-(pyridin-3-ylmethyl)-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(3-methylbutyl)-2-oxo-3-(pyridin-3-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9173183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5543226
• LogD (pH = 7.4): -0.07144836
• Log P: 2.1436398
• 摩尔折射率: 94.3607 cm^3
• 极化性: 35.83316 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.45
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 6