N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 689232
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1cc(OC)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C16H20N2O3S/c1-12-17-15(11-22-12)16(19)18(7-8-20-2)10-13-5-4-6-14(9-13)21-3/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: JAGGLDPCJDSLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(3-methoxybenzyl)-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9587694
• LogD (pH = 7.4): 1.9587724
• Log P: 1.9587724
• 摩尔折射率: 86.3262 cm^3
• 极化性: 32.909515 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: 1.03
• LOG S: -2.42
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7