3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-1-(2-chloro-5-methylphenyl)-3-methylurea

• ChemBase编号: 630958
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1c(ccc(c1)C)Cl)C)C(C)(C)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N(CC1CC(=O)N(C1)C(C)(C)C)C)Cl
• InChI: InChI=1S/C18H26ClN3O2/c1-12-6-7-14(19)15(8-12)20-17(24)21(5)10-13-9-16(23)22(11-13)18(2,3)4/h6-8,13H,9-11H2,1-5H3,(H,20,24)
• InChIKey: FWQATVKVPQUJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-1-(2-chloro-5-methylphenyl)-3-methylurea
• IUPAC传统名: 3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-1-(2-chloro-5-methylphenyl)-3-methylurea
• 别名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N'-(2-chloro-5-methylphenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.087169
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.628683
• LogD (pH = 7.4): 2.6286747
• Log P: 2.6286833
• 摩尔折射率: 98.2375 cm^3
• 极化性: 37.0542 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.58
• LOG S: -3.97
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4