1-(4-chloro-2,6-dimethylphenyl)-3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea

• ChemBase编号: 560732
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1c(cc(cc1C)Cl)C)C1CC1
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)Cl)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H22ClN3O2/c1-10-5-13(18)6-11(2)16(10)20-17(23)19-8-12-7-15(22)21(9-12)14-3-4-14/h5-6,12,14H,3-4,7-9H2,1-2H3,(H2,19,20,23)
• InChIKey: KPCGKCDALIWJLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2,6-dimethylphenyl)-3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 1-(4-chloro-2,6-dimethylphenyl)-3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea
• 别名: N-(4-chloro-2,6-dimethylphenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.937483
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3300333
• LogD (pH = 7.4): 2.3300333
• Log P: 2.3300335
• 摩尔折射率: 91.7876 cm^3
• 极化性: 34.412674 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.01
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4