3-methyl-3-[3-(oxolan-2-yl)propyl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase编号: 572651
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(Nc1c(OCC=C)cccc1)N(CCCC1OCCC1)C
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C18H26N2O3/c1-3-13-23-17-11-5-4-10-16(17)19-18(21)20(2)12-6-8-15-9-7-14-22-15/h3-5,10-11,15H,1,6-9,12-14H2,2H3,(H,19,21)
• InChIKey: RHCMGERGXJVHGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea
• IUPAC传统名: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea
• 别名: N'-[2-(allyloxy)phenyl]-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.886938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8942525
• LogD (pH = 7.4): 2.8942394
• Log P: 2.8942528
• 摩尔折射率: 92.7817 cm^3
• 极化性: 35.15723 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.61
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8