2-(2,3-dimethoxyphenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 791533
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: C(=O)(Cc1c(c(OC)ccc1)OC)N(CCc1c(ncs1)C)C
• Canonical SMILES: COc1c(cccc1OC)CC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H22N2O3S/c1-12-15(23-11-18-12)8-9-19(2)16(20)10-13-6-5-7-14(21-3)17(13)22-4/h5-7,11H,8-10H2,1-4H3
• InChIKey: BEXUQXPQHKJDAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.87147
• LogD (pH = 7.4): 1.8717936
• Log P: 1.8717978
• 摩尔折射率: 90.9696 cm^3
• 极化性: 34.92538 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: 1.58
• LOG S: -2.99
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7