N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4-[(2-hydroxyethyl)sulfanyl]benzamide

• ChemBase编号: 387138
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1ccc(SCCO)cc1)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H21N3O3S/c1-21-16-8-3-13(11-17(16)22(2)19(21)25)12-20-18(24)14-4-6-15(7-5-14)26-10-9-23/h3-8,11,23H,9-10,12H2,1-2H3,(H,20,24)
• InChIKey: RPXMLZJFVYMRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4-[(2-hydroxyethyl)sulfanyl]benzamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-4-[(2-hydroxyethyl)sulfanyl]benzamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-4-[(2-hydroxyethyl)thio]benzamide

理论计算性质

JChem

• Acid pKa: 14.739438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7126272
• LogD (pH = 7.4): 1.7126273
• Log P: 1.7126273
• 摩尔折射率: 104.0687 cm^3
• 极化性: 39.062836 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 2.23
• LOG S: -3.81
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6