N,N-dimethyl-2-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 707072
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n1(c(c(nc1)c1ccccc1)c1cscc1)C(C(=O)N(C)C)C
• Canonical SMILES: O=C(C(n1cnc(c1c1cscc1)c1ccccc1)C)N(C)C
• InChI: InChI=1S/C18H19N3OS/c1-13(18(22)20(2)3)21-12-19-16(14-7-5-4-6-8-14)17(21)15-9-10-23-11-15/h4-13H,1-3H3
• InChIKey: IJDLFYGHVCJNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N,N-dimethyl-2-[4-phenyl-5-(thiophen-3-yl)imidazol-1-yl]propanamide
• 别名: N,N-dimethyl-2-[4-phenyl-5-(3-thienyl)-1H-imidazol-1-yl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9728441
• LogD (pH = 7.4): 3.1435454
• Log P: 3.146353
• 摩尔折射率: 92.9873 cm^3
• 极化性: 38.143757 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: 3.93
• LOG S: -4.93
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4