(1S,2R)-N1-[2-(4-hydroxyphenyl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 376166
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: [C@@H]1([C@@H](C(=O)NCCc2ccc(cc2)O)CCCC1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C19H28N2O3/c1-2-12-20-18(23)16-5-3-4-6-17(16)19(24)21-13-11-14-7-9-15(22)10-8-14/h7-10,16-17,22H,2-6,11-13H2,1H3,(H,20,23)(H,21,24)/t16-,17+/m1/s1
• InChIKey: SZFVFZQYSSIFBG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-[2-(4-hydroxyphenyl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-[2-(4-hydroxyphenyl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-[2-(4-hydroxyphenyl)ethyl]-N'-propylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 9.504587
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5352242
• LogD (pH = 7.4): 2.5318868
• Log P: 2.5352674
• 摩尔折射率: 94.1447 cm^3
• 极化性: 36.560783 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.45
• LOG S: -3.14
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7