N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 366517
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1c(OCC(=C)C)cccc1)C1CC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H24N2O3/c1-13(2)12-24-17-6-4-3-5-16(17)19(23)20-10-14-9-18(22)21(11-14)15-7-8-15/h3-6,14-15H,1,7-12H2,2H3,(H,20,23)
• InChIKey: FKBYNZQLVJVILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.131195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4625611
• LogD (pH = 7.4): 1.4625612
• Log P: 1.4625614
• 摩尔折射率: 92.347 cm^3
• 极化性: 35.450455 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: 1.0
• LOG S: -2.45
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7