3-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 634196
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(c2cc(NC(=O)NCCc3cc4c(OCO4)cc3)ccc2)C(=O)CCC1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(C)CCC1=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O4/c1-14-5-8-20(25)24(14)17-4-2-3-16(12-17)23-21(26)22-10-9-15-6-7-18-19(11-15)28-13-27-18/h2-4,6-7,11-12,14H,5,8-10,13H2,1H3,(H2,22,23,26)
• InChIKey: GNIREGVZYOOLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.282702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4828088
• LogD (pH = 7.4): 2.4828084
• Log P: 2.4828088
• 摩尔折射率: 104.9219 cm^3
• 极化性: 39.933483 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.69
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5