N-[(3,4-dimethoxyphenyl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 582688
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C16H21N3O3S/c1-5-17-16-19-10(2)14(23-16)15(20)18-9-11-6-7-12(21-3)13(8-11)22-4/h6-8H,5,9H2,1-4H3,(H,17,19)(H,18,20)
• InChIKey: UYNLFODIDKCEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.321052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.892941
• LogD (pH = 7.4): 1.8931288
• Log P: 1.8931313
• 摩尔折射率: 91.5718 cm^3
• 极化性: 34.045532 Å^3
• 极化表面积: 72.48 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: 2
• Log P: 2.83
• LOG S: -4.39
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 3