4-ethyl-N-[1-(methoxymethyl)cyclopentyl]-2-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 618492
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: c1(c(nc(s1)C)CC)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C14H22N2O2S/c1-4-11-12(19-10(2)15-11)13(17)16-14(9-18-3)7-5-6-8-14/h4-9H2,1-3H3,(H,16,17)
• InChIKey: GTXDCLBPHKIOKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.094067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0251806
• LogD (pH = 7.4): 2.025259
• Log P: 2.0252602
• 摩尔折射率: 76.031 cm^3
• 极化性: 29.204008 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.87
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5