3-(dimethylamino)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 539513
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C17H25N3O2/c1-13(2)12-22-16-8-6-5-7-15(16)18-17(21)20-10-9-14(11-20)19(3)4/h5-8,14H,1,9-12H2,2-4H3,(H,18,21)
• InChIKey: QVTBLJWZQHUOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(dimethylamino)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide
• 别名: 3-(dimethylamino)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.86389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9867035
• LogD (pH = 7.4): 0.68415594
• Log P: 2.1085489
• 摩尔折射率: 89.8847 cm^3
• 极化性: 34.149605 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.81
• LOG S: -2.96
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5