N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 536809
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)C2CC2)c(nc(s1)OC)C
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1sc(nc1C)OC)C1CC1
• InChI: InChI=1S/C18H22N2O3S/c1-4-23-15-8-6-5-7-13(15)11-20(14-9-10-14)17(21)16-12(2)19-18(22-3)24-16/h5-8,14H,4,9-11H2,1-3H3
• InChIKey: NLDBLCPSVXYZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1095936
• LogD (pH = 7.4): 3.1095936
• Log P: 3.1095936
• 摩尔折射率: 93.4859 cm^3
• 极化性: 35.861115 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: 3.59
• LOG S: -4.79
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7