3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-1-[1-(2-methylphenoxy)propan-2-yl]urea

• ChemBase编号: 679665
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(c2cc(NC(=O)NC(COc3c(C)cccc3)C)ccc2C)C(=O)CCC1
• Canonical SMILES: CC(NC(=O)Nc1ccc(c(c1)N1CCCC1=O)C)COc1ccccc1C
• InChI: InChI=1S/C22H27N3O3/c1-15-10-11-18(13-19(15)25-12-6-9-21(25)26)24-22(27)23-17(3)14-28-20-8-5-4-7-16(20)2/h4-5,7-8,10-11,13,17H,6,9,12,14H2,1-3H3,(H2,23,24,27)
• InChIKey: KSLLIIRAQXXEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-1-[1-(2-methylphenoxy)propan-2-yl]urea
• IUPAC传统名: 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-1-[1-(2-methylphenoxy)propan-2-yl]urea
• 别名: N-[1-methyl-2-(2-methylphenoxy)ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.646434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5173335
• LogD (pH = 7.4): 3.5173333
• Log P: 3.5173335
• 摩尔折射率: 110.422 cm^3
• 极化性: 41.660427 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: 3.81
• LOG S: -5.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6