1-(3-methoxyphenyl)-3-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}urea

• ChemBase编号: 843636
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)CC(NC(=O)Nc2cc(OC)ccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C21H25N3O4/c1-27-18-8-6-15(7-9-18)10-11-24-14-17(13-20(24)25)23-21(26)22-16-4-3-5-19(12-16)28-2/h3-9,12,17H,10-11,13-14H2,1-2H3,(H2,22,23,26)
• InChIKey: BSRKANDCKJISQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-3-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}urea
• IUPAC传统名: 1-(3-methoxyphenyl)-3-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}urea
• 别名: N-(3-methoxyphenyl)-N'-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}urea

理论计算性质

JChem

• Acid pKa: 13.129144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0425262
• LogD (pH = 7.4): 2.0425255
• Log P: 2.0425262
• 摩尔折射率: 106.8892 cm^3
• 极化性: 40.671425 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.63
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5