3-[4-(oxolan-2-yl)butyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 355834
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NCCCCC2OCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NCCCCC1CCCO1
• InChI: InChI=1S/C19H27N3O3/c23-18-10-4-12-22(18)16-7-3-6-15(14-16)21-19(24)20-11-2-1-8-17-9-5-13-25-17/h3,6-7,14,17H,1-2,4-5,8-13H2,(H2,20,21,24)
• InChIKey: XHYPMYIAQAOYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(oxolan-2-yl)butyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[4-(oxolan-2-yl)butyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[3-(2-oxopyrrolidin-1-yl)phenyl]-N'-[4-(tetrahydrofuran-2-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 13.28603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8703462
• LogD (pH = 7.4): 1.8703457
• Log P: 1.8703462
• 摩尔折射率: 97.7343 cm^3
• 极化性: 37.04144 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7