(1s,4s)-N-[3-(3,4-diethoxyphenyl)propyl]-4-hydroxycyclohexane-1-carboxamide

• ChemBase编号: 689166
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: C(=O)([C@@H]1CC[C@@H](CC1)O)NCCCc1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(CCCNC(=O)[C@@H]2CC[C@@H](CC2)O)ccc1OCC
• InChI: InChI=1S/C20H31NO4/c1-3-24-18-12-7-15(14-19(18)25-4-2)6-5-13-21-20(23)16-8-10-17(22)11-9-16/h7,12,14,16-17,22H,3-6,8-11,13H2,1-2H3,(H,21,23)/t16-,17+
• InChIKey: KMYAFKPTKMWNTA-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-[3-(3,4-diethoxyphenyl)propyl]-4-hydroxycyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-N-[3-(3,4-diethoxyphenyl)propyl]-4-hydroxycyclohexane-1-carboxamide
• 别名: cis-N-[3-(3,4-diethoxyphenyl)propyl]-4-hydroxycyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.542583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7761474
• LogD (pH = 7.4): 2.7761478
• Log P: 2.7761478
• 摩尔折射率: 98.6265 cm^3
• 极化性: 38.562614 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.51
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 9