N,1-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 671420
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N(CCCSc1ccc(cc1)C)C)c2
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1ccc2c(c1)ncn2C)C
• InChI: InChI=1S/C20H23N3OS/c1-15-5-8-17(9-6-15)25-12-4-11-22(2)20(24)16-7-10-19-18(13-16)21-14-23(19)3/h5-10,13-14H,4,11-12H2,1-3H3
• InChIKey: ORXILBQETUNVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1,3-benzodiazole-5-carboxamide
• 别名: N,1-dimethyl-N-{3-[(4-methylphenyl)thio]propyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6093626
• LogD (pH = 7.4): 3.679716
• Log P: 3.6807137
• 摩尔折射率: 105.5407 cm^3
• 极化性: 41.035046 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6