3-(3,4-dimethoxyphenyl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide

• ChemBase编号: 443998
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(CCC(=O)N(C(c2nc(sc2C)C)C)C)ccc1OC
• InChI: InChI=1S/C19H26N2O3S/c1-12(19-13(2)25-14(3)20-19)21(4)18(22)10-8-15-7-9-16(23-5)17(11-15)24-6/h7,9,11-12H,8,10H2,1-6H3
• InChIKey: HLOMPMQJKSWGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide
• 别名: 3-(3,4-dimethoxyphenyl)-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1797724
• LogD (pH = 7.4): 3.1830158
• Log P: 3.1830573
• 摩尔折射率: 99.7983 cm^3
• 极化性: 38.52102 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.13
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7