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

• ChemBase编号: 388696
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(c2c(cc(NC(=O)NC3CCOCC3)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)NC1CCOCC1
• InChI: InChI=1S/C17H23N3O3/c1-12-11-14(4-5-15(12)20-8-2-3-16(20)21)19-17(22)18-13-6-9-23-10-7-13/h4-5,11,13H,2-3,6-10H2,1H3,(H2,18,19,22)
• InChIKey: DJEJDXJJWJMZPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-1-(oxan-4-yl)urea
• IUPAC传统名: 3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-1-(oxan-4-yl)urea
• 别名: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.704621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9044736
• LogD (pH = 7.4): 0.9044734
• Log P: 0.9044736
• 摩尔折射率: 88.8853 cm^3
• 极化性: 33.292793 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3