(1s,4s)-N-butyl-4-hydroxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 407763
• 分子式: C17H27NO2S
• 平均质量: 309.46678
• 单一同位素质量: 309.17625011
• SMILES: c1(CN(C(=O)[C@@H]2CC[C@@H](CC2)O)CCCC)c(ccs1)C
• Canonical SMILES: CCCCN(C(=O)[C@@H]1CC[C@@H](CC1)O)Cc1sccc1C
• InChI: InChI=1S/C17H27NO2S/c1-3-4-10-18(12-16-13(2)9-11-21-16)17(20)14-5-7-15(19)8-6-14/h9,11,14-15,19H,3-8,10,12H2,1-2H3/t14-,15+
• InChIKey: AGMGIQZQALWTMG-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-butyl-4-hydroxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-N-butyl-4-hydroxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
• 别名: cis-N-butyl-4-hydroxy-N-[(3-methyl-2-thienyl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6185212
• LogD (pH = 7.4): 3.6185224
• Log P: 3.6185224
• 摩尔折射率: 87.5483 cm^3
• 极化性: 33.934734 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.67
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6