N-(2-cyclohexaneamido-5-methylphenyl)oxolane-3-carboxamide

• ChemBase编号: 322751
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(Nc1c(NC(=O)C2CCCCC2)ccc(c1)C)C1COCC1
• Canonical SMILES: O=C(C1CCCCC1)Nc1ccc(cc1NC(=O)C1COCC1)C
• InChI: InChI=1S/C19H26N2O3/c1-13-7-8-16(20-18(22)14-5-3-2-4-6-14)17(11-13)21-19(23)15-9-10-24-12-15/h7-8,11,14-15H,2-6,9-10,12H2,1H3,(H,20,22)(H,21,23)
• InChIKey: AEOYAJBUTNBTSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclohexaneamido-5-methylphenyl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-cyclohexaneamido-5-methylphenyl)oxolane-3-carboxamide
• 别名: N-{2-[(cyclohexylcarbonyl)amino]-5-methylphenyl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.56183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2079346
• LogD (pH = 7.4): 3.207932
• Log P: 3.2079349
• 摩尔折射率: 96.0231 cm^3
• 极化性: 35.82398 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.7
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4