1-(3-benzylphenyl)-3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea

• ChemBase编号: 730387
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1cc(Cc2ccccc2)ccc1)C1CC1
• Canonical SMILES: O=C(Nc1cccc(c1)Cc1ccccc1)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C22H25N3O2/c26-21-13-18(15-25(21)20-9-10-20)14-23-22(27)24-19-8-4-7-17(12-19)11-16-5-2-1-3-6-16/h1-8,12,18,20H,9-11,13-15H2,(H2,23,24,27)
• InChIKey: JQFNICHORDRRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-benzylphenyl)-3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 1-(3-benzylphenyl)-3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea
• 别名: N-(3-benzylphenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.557932
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.79094
• LogD (pH = 7.4): 2.7909398
• Log P: 2.79094
• 摩尔折射率: 106.6376 cm^3
• 极化性: 40.341614 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6