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

• ChemBase编号: 538351
• 分子式: C13H20N2O2S
• 平均质量: 268.3751
• 单一同位素质量: 268.12454889
• SMILES: c1(nc(sc1C)C)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C13H20N2O2S/c1-9-11(14-10(2)18-9)12(16)15-13(8-17-3)6-4-5-7-13/h4-8H2,1-3H3,(H,15,16)
• InChIKey: NHOBCIJTOXMUIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.367902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0926113
• LogD (pH = 7.4): 2.0926256
• Log P: 2.0926259
• 摩尔折射率: 71.7128 cm^3
• 极化性: 27.371363 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.31
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4