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

• ChemBase编号: 585130
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)C(NC(=O)c1sccc1)(C)C)C
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)N(Cc1nc2c(n1C)cccc2)C)(C)C
• InChI: InChI=1S/C19H22N4O2S/c1-19(2,21-17(24)15-10-7-11-26-15)18(25)22(3)12-16-20-13-8-5-6-9-14(13)23(16)4/h5-11H,12H2,1-4H3,(H,21,24)
• InChIKey: JUMZYAQFDVNQPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.324639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2946258
• LogD (pH = 7.4): 2.3866198
• Log P: 2.3879404
• 摩尔折射率: 101.5772 cm^3
• 极化性: 39.75572 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.04
• LOG S: -3.64
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5