N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 609888
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1ccc(CN2CCCC2)cc1)C)C
• Canonical SMILES: CC(c1nc(sc1C)C)N(C(=O)c1ccc(cc1)CN1CCCC1)C
• InChI: InChI=1S/C20H27N3OS/c1-14(19-15(2)25-16(3)21-19)22(4)20(24)18-9-7-17(8-10-18)13-23-11-5-6-12-23/h7-10,14H,5-6,11-13H2,1-4H3
• InChIKey: WCWUFCQPAKIKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-(1-pyrrolidinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17828229
• LogD (pH = 7.4): 1.7355895
• Log P: 3.42086
• 摩尔折射率: 104.3032 cm^3
• 极化性: 39.5698 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5