2-methyl-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 426694
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C17H18N4O3S/c1-17(2,21-14(22)13-4-3-7-25-13)15(23)18-9-10-5-6-11-12(8-10)20-16(24)19-11/h3-8H,9H2,1-2H3,(H,18,23)(H,21,22)(H2,19,20,24)
• InChIKey: KRMMIAVBRZRWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-oxo-2-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]amino}ethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.688492
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.753327
• LogD (pH = 7.4): 1.753325
• Log P: 1.7533271
• 摩尔折射率: 97.4831 cm^3
• 极化性: 35.346863 Å^3
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.33
• LOG S: -2.95
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 5