N-(2-methoxyethyl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 525722
• 分子式: C17H24N2O2S2
• 平均质量: 352.51466
• 单一同位素质量: 352.12792002
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1sc(nc1C)C(C)C)Cc1sccc1C
• InChI: InChI=1S/C17H24N2O2S2/c1-11(2)16-18-13(4)15(23-16)17(20)19(7-8-21-5)10-14-12(3)6-9-22-14/h6,9,11H,7-8,10H2,1-5H3
• InChIKey: UXHOWGPZYPBFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-(2-methoxyethyl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N-(2-methoxyethyl)-4-methyl-N-[(3-methyl-2-thienyl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6641736
• LogD (pH = 7.4): 3.6642272
• Log P: 3.6642277
• 摩尔折射率: 95.7431 cm^3
• 极化性: 36.25561 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.99
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7