3-(1-ethyl-5-oxopyrrolidin-3-yl)-1-[4-(3-methoxyphenoxy)phenyl]urea

• ChemBase编号: 818501
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1ccc(Oc2cc(OC)ccc2)cc1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)Nc1ccc(cc1)Oc1cccc(c1)OC
• InChI: InChI=1S/C20H23N3O4/c1-3-23-13-15(11-19(23)24)22-20(25)21-14-7-9-16(10-8-14)27-18-6-4-5-17(12-18)26-2/h4-10,12,15H,3,11,13H2,1-2H3,(H2,21,22,25)
• InChIKey: ICOFJQFHEDOZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-5-oxopyrrolidin-3-yl)-1-[4-(3-methoxyphenoxy)phenyl]urea
• IUPAC传统名: 3-(1-ethyl-5-oxopyrrolidin-3-yl)-1-[4-(3-methoxyphenoxy)phenyl]urea
• 别名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-N'-[4-(3-methoxyphenoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.026084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0441582
• LogD (pH = 7.4): 2.0441582
• Log P: 2.0441582
• 摩尔折射率: 102.0478 cm^3
• 极化性: 38.889393 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: 2.11
• LOG S: -3.69
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6