N-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 755434
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: n1c(c(sc1)CCC(=O)NCC1(O)CCCCC1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1(O)CCCCC1
• InChI: InChI=1S/C14H22N2O2S/c1-11-12(19-10-16-11)5-6-13(17)15-9-14(18)7-3-2-4-8-14/h10,18H,2-9H2,1H3,(H,15,17)
• InChIKey: HOJBCNRYAZGLSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.362433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4275025
• LogD (pH = 7.4): 1.4278315
• Log P: 1.4278358
• 摩尔折射率: 75.6196 cm^3
• 极化性: 29.404068 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 0.82
• LOG S: -1.96
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5