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

• ChemBase编号: 570054
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)NCc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C17H23N3O3S/c1-5-18-17-20-11(3)15(24-17)16(21)19-10-12-7-8-13(22-4)14(9-12)23-6-2/h7-9H,5-6,10H2,1-4H3,(H,18,20)(H,19,21)
• InChIKey: WUPVGDKXIOEXDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.320919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.249749
• LogD (pH = 7.4): 2.2499368
• Log P: 2.2499392
• 摩尔折射率: 96.3204 cm^3
• 极化性: 35.878162 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.98
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 3