(1s,4s)-4-hydroxy-N-{[4-(phenoxymethyl)thiophen-2-yl]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 385313
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: s1c(cc(c1)COc1ccccc1)CNC(=O)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NCc1scc(c1)COc1ccccc1
• InChI: InChI=1S/C19H23NO3S/c21-16-8-6-15(7-9-16)19(22)20-11-18-10-14(13-24-18)12-23-17-4-2-1-3-5-17/h1-5,10,13,15-16,21H,6-9,11-12H2,(H,20,22)/t15-,16+
• InChIKey: XMEULQOZOOUCCQ-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-{[4-(phenoxymethyl)thiophen-2-yl]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-{[4-(phenoxymethyl)thiophen-2-yl]methyl}cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-{[4-(phenoxymethyl)-2-thienyl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.218431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1243277
• LogD (pH = 7.4): 3.1243277
• Log P: 3.1243277
• 摩尔折射率: 94.8126 cm^3
• 极化性: 36.923195 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.72
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6