2-(1H-1,3-benzodiazol-1-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 785539
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: n1(cnc2c1cccc2)C(C(=O)N(Cc1c(ccs1)C)C)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N(Cc1sccc1C)C
• InChI: InChI=1S/C17H19N3OS/c1-12-8-9-22-16(12)10-19(3)17(21)13(2)20-11-18-14-6-4-5-7-15(14)20/h4-9,11,13H,10H2,1-3H3
• InChIKey: AMLDLDGFNHNBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0563428
• LogD (pH = 7.4): 3.3160088
• Log P: 3.321113
• 摩尔折射率: 88.603 cm^3
• 极化性: 35.060745 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.08
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4