(1S,2R)-N1-[2-(2-chlorophenyl)ethyl]-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase编号: 817825
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: [C@@H]1([C@@H](C(=O)NCCc2c(Cl)cccc2)CCCC1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN2O2/c1-2-12-21-18(23)15-8-4-5-9-16(15)19(24)22-13-11-14-7-3-6-10-17(14)20/h2-3,6-7,10,15-16H,1,4-5,8-9,11-13H2,(H,21,23)(H,22,24)/t15-,16+/m1/s1
• InChIKey: NPDLFTOFDKLLIS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-[2-(2-chlorophenyl)ethyl]-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-[2-(2-chlorophenyl)ethyl]-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-allyl-N'-[2-(2-chlorophenyl)ethyl]cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.716327
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2947965
• LogD (pH = 7.4): 3.2947967
• Log P: 3.2947967
• 摩尔折射率: 96.8587 cm^3
• 极化性: 37.58137 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.77
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7