1-(4-methoxy-2-methylphenyl)-3-[(5-oxopyrrolidin-2-yl)methyl]-3-(propan-2-yl)urea

• ChemBase编号: 482042
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N(CC1NC(=O)CC1)C(C)C)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C17H25N3O3/c1-11(2)20(10-13-5-8-16(21)18-13)17(22)19-15-7-6-14(23-4)9-12(15)3/h6-7,9,11,13H,5,8,10H2,1-4H3,(H,18,21)(H,19,22)
• InChIKey: AHZRPYJYGYGVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-2-methylphenyl)-3-[(5-oxopyrrolidin-2-yl)methyl]-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-1-(4-methoxy-2-methylphenyl)-3-[(5-oxopyrrolidin-2-yl)methyl]urea
• 别名: N-isopropyl-N'-(4-methoxy-2-methylphenyl)-N-[(5-oxopyrrolidin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.910294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7625287
• LogD (pH = 7.4): 1.7625285
• Log P: 1.7625287
• 摩尔折射率: 90.022 cm^3
• 极化性: 34.010952 Å^3
• 极化表面积: 70.67 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: 0.39
• LOG S: -1.86
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5