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

• ChemBase编号: 684241
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N(CC1NC(=O)CC1)C(C)C)Nc1ccc(c2cc(ccc2)C)cc1
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)Nc1ccc(cc1)c1cccc(c1)C)C(C)C
• InChI: InChI=1S/C22H27N3O2/c1-15(2)25(14-20-11-12-21(26)23-20)22(27)24-19-9-7-17(8-10-19)18-6-4-5-16(3)13-18/h4-10,13,15,20H,11-12,14H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: ZKZQDNZISUNQGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.329166
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5674253
• LogD (pH = 7.4): 3.5674248
• Log P: 3.5674253
• 摩尔折射率: 108.695 cm^3
• 极化性: 42.439087 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.09
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5