N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 510695
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)N(Cc1sc(cc1)C)CCCO)c2
• Canonical SMILES: OCCCN(C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2)Cc1ccc(s1)C
• InChI: InChI=1S/C17H19N3O3S/c1-11-3-5-13(24-11)10-20(7-2-8-21)16(22)12-4-6-14-15(9-12)19-17(23)18-14/h3-6,9,21H,2,7-8,10H2,1H3,(H2,18,19,23)
• InChIKey: BIVIVWLMHVIOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-(3-hydroxypropyl)-N-[(5-methyl-2-thienyl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.510448
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0964746
• LogD (pH = 7.4): 2.0964715
• Log P: 2.096475
• 摩尔折射率: 96.5831 cm^3
• 极化性: 34.639584 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 2.4
• LOG S: -3.77
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 6