3-methoxy-N-(2,4,6-triethylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 510860
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N1CC(CC1)OC)Nc1c(cc(cc1CC)CC)CC
• Canonical SMILES: COC1CCN(C1)C(=O)Nc1c(CC)cc(cc1CC)CC
• InChI: InChI=1S/C18H28N2O2/c1-5-13-10-14(6-2)17(15(7-3)11-13)19-18(21)20-9-8-16(12-20)22-4/h10-11,16H,5-9,12H2,1-4H3,(H,19,21)
• InChIKey: PZKNEKHBWPEPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(2,4,6-triethylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-methoxy-N-(2,4,6-triethylphenyl)pyrrolidine-1-carboxamide
• 别名: 3-methoxy-N-(2,4,6-triethylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.998016
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0999594
• LogD (pH = 7.4): 4.0999594
• Log P: 4.0999594
• 摩尔折射率: 91.9278 cm^3
• 极化性: 34.48725 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5