1-(4-chloronaphthalen-1-yl)-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

• ChemBase编号: 412760
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1c2c(c(cc1)Cl)cccc2)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Nc1ccc(c2c1cccc2)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-26-9-8-23-12-13(10-18(23)24)11-21-19(25)22-17-7-6-16(20)14-4-2-3-5-15(14)17/h2-7,13H,8-12H2,1H3,(H2,21,22,25)
• InChIKey: CQUWAHLPYFNBOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloronaphthalen-1-yl)-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(4-chloronaphthalen-1-yl)-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• 别名: N-(4-chloro-1-naphthyl)-N'-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.861956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7801273
• LogD (pH = 7.4): 1.780126
• Log P: 1.7801274
• 摩尔折射率: 101.9877 cm^3
• 极化性: 39.78539 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6