(1S,2R)-N1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 554090
• 分子式: C18H25F3N2O3
• 平均质量: 374.3979096
• 单一同位素质量: 374.18172733
• SMILES: c1(c(cc(o1)C)CNC(=O)[C@@H]1[C@H](C(=O)NCCC)CCCC1)C(F)(F)F
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C18H25F3N2O3/c1-3-8-22-16(24)13-6-4-5-7-14(13)17(25)23-10-12-9-11(2)26-15(12)18(19,20)21/h9,13-14H,3-8,10H2,1-2H3,(H,22,24)(H,23,25)/t13-,14+/m1/s1
• InChIKey: VZJCNVXDMNDGBP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-N2-propylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-N'-propylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.479907
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6878276
• LogD (pH = 7.4): 2.6878276
• Log P: 2.6878278
• 摩尔折射率: 90.9231 cm^3
• 极化性: 33.950737 Å^3
• 极化表面积: 71.34 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: 2
• Log P: 3.49
• LOG S: -4.91
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 6