3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-1-(3-chloro-4-ethoxyphenyl)-3-methylurea

• ChemBase编号: 475073
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1cc(c(cc1)OCC)Cl)C)C(C)(C)C
• Canonical SMILES: CCOc1ccc(cc1Cl)NC(=O)N(CC1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C19H28ClN3O3/c1-6-26-16-8-7-14(10-15(16)20)21-18(25)22(5)11-13-9-17(24)23(12-13)19(2,3)4/h7-8,10,13H,6,9,11-12H2,1-5H3,(H,21,25)
• InChIKey: MPOCWNOBLJXOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-1-(3-chloro-4-ethoxyphenyl)-3-methylurea
• IUPAC传统名: 3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-1-(3-chloro-4-ethoxyphenyl)-3-methylurea
• 别名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N'-(3-chloro-4-ethoxyphenyl)-N-methylurea

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.96
• LOG S: -4.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.3143985
• LogD (pH = 7.4): 2.3143983
• Log P: 2.3143985
• 摩尔折射率: 104.4081 cm^3
• 极化性: 39.676666 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.711298
• 质子受体: 3
• 质子供体: 1