4-[(2-methylprop-2-en-1-yl)oxy]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)benzamide

• ChemBase编号: 421507
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N(CC1NC(=O)CC1)C(C)C)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)OCC(=C)C)CC1CCC(=O)N1)C
• InChI: InChI=1S/C19H26N2O3/c1-13(2)12-24-17-8-5-15(6-9-17)19(23)21(14(3)4)11-16-7-10-18(22)20-16/h5-6,8-9,14,16H,1,7,10-12H2,2-4H3,(H,20,22)
• InChIKey: DHBZDADIFQIKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
• 别名: N-isopropyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.9601755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1701937
• LogD (pH = 7.4): 2.1701937
• Log P: 2.170194
• 摩尔折射率: 93.9642 cm^3
• 极化性: 36.172752 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.4
• LOG S: -3.66
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7