N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide

• ChemBase编号: 555596
• 分子式: C16H20ClN3O2S
• 平均质量: 353.8669
• 单一同位素质量: 353.09647558
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)Cl)OC)CC)c(nc(s1)NC)C
• Canonical SMILES: CCN(C(=O)c1sc(nc1C)NC)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C16H20ClN3O2S/c1-5-20(9-11-8-12(17)6-7-13(11)22-4)15(21)14-10(2)19-16(18-3)23-14/h6-8H,5,9H2,1-4H3,(H,18,19)
• InChIKey: ZZXCPZCMVKYNMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.878521
• Log P: 2.878523
• 摩尔折射率: 94.8101 cm^3
• 极化性: 35.240826 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.837048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8783352

Provided by Chembridge

• Log P: 3.9
• LOG S: -5.11
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1