1-(3,4-dimethoxyphenyl)-3-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]urea

• ChemBase编号: 594587
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)CC(NC(=O)Nc2cc(c(cc2)OC)OC)C1)CC(C)(C)C
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C18H27N3O4/c1-18(2,3)11-21-10-13(9-16(21)22)20-17(23)19-12-6-7-14(24-4)15(8-12)25-5/h6-8,13H,9-11H2,1-5H3,(H2,19,20,23)
• InChIKey: PWGHWBAPLAOTPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-3-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]urea
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-3-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]urea
• 别名: N-(3,4-dimethoxyphenyl)-N'-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]urea

理论计算性质

JChem

• Acid pKa: 13.712697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6516958
• LogD (pH = 7.4): 1.6516957
• Log P: 1.6516958
• 摩尔折射率: 95.6639 cm^3
• 极化性: 36.622932 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -2.55
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4