N1-methyl-N2-[2-(5-methylfuran-2-yl)ethyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 725204
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C1(C(C(=O)NCCc2oc(cc2)C)CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)C1CCCCC1C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C16H24N2O3/c1-11-7-8-12(21-11)9-10-18-16(20)14-6-4-3-5-13(14)15(19)17-2/h7-8,13-14H,3-6,9-10H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: MTWOXHMRUFTHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-methyl-N2-[2-(5-methylfuran-2-yl)ethyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: N1-methyl-N2-[2-(5-methylfuran-2-yl)ethyl]cyclohexane-1,2-dicarboxamide
• 别名: N-methyl-N'-[2-(5-methyl-2-furyl)ethyl]-1,2-cyclohexanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.1039915
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9906085
• LogD (pH = 7.4): 0.99060875
• Log P: 0.99060875
• 摩尔折射率: 80.5422 cm^3
• 极化性: 30.923365 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.56
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5