N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 367432
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-12-2-3-14(9-16(12)22-7-6-20-19(22)26)18(25)21-10-13-8-17(24)23(11-13)15-4-5-15/h2-3,9,13,15H,4-8,10-11H2,1H3,(H,20,26)(H,21,25)
• InChIKey: KUVSLAYIJYVCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.82419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.020575462
• LogD (pH = 7.4): -0.02057512
• Log P: -0.0205751
• 摩尔折射率: 97.0636 cm^3
• 极化性: 36.580517 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -0.54
• LOG S: -2.65
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5