N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 530242
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(nc(sc1C)C)C(=O)N(Cc1c(OC)cccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1nc(sc1C)C)Cc1ccccc1OC
• InChI: InChI=1S/C17H22N2O3S/c1-12-16(18-13(2)23-12)17(21)19(9-6-10-20)11-14-7-4-5-8-15(14)22-3/h4-5,7-8,20H,6,9-11H2,1-3H3
• InChIKey: DQYYCEZGEVPCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-N-(2-methoxybenzyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.021452
• LogD (pH = 7.4): 2.0214663
• Log P: 2.0214665
• 摩尔折射率: 91.4967 cm^3
• 极化性: 34.595802 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 1.06
• LOG S: -2.54
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7