3-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1-(4-methoxyphenyl)urea

• ChemBase编号: 518928
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CC(NC(=O)Nc2ccc(cc2)OC)C1)C1CCCCCC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C19H27N3O3/c1-25-17-10-8-14(9-11-17)20-19(24)21-15-12-18(23)22(13-15)16-6-4-2-3-5-7-16/h8-11,15-16H,2-7,12-13H2,1H3,(H2,20,21,24)
• InChIKey: DWWWBNZQOMYWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1-(4-methoxyphenyl)urea
• IUPAC传统名: 3-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1-(4-methoxyphenyl)urea
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-N'-(4-methoxyphenyl)urea

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.84
• LOG S: -3.92
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.4309022
• LogD (pH = 7.4): 2.4309022
• Log P: 2.4309022
• 摩尔折射率: 96.6736 cm^3
• 极化性: 37.03826 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.182453
• 质子受体: 3