1-ethyl-1-(oxan-2-ylmethyl)-3-[2-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase编号: 524780
• 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(CC1OCCCC1)CC
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N(CC1CCCCO1)CC
• InChI: InChI=1S/C18H26N2O3/c1-3-12-23-17-11-6-5-10-16(17)19-18(21)20(4-2)14-15-9-7-8-13-22-15/h3,5-6,10-11,15H,1,4,7-9,12-14H2,2H3,(H,19,21)
• InChIKey: MJBWEPCQFLBITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-(oxan-2-ylmethyl)-3-[2-(prop-2-en-1-yloxy)phenyl]urea
• IUPAC传统名: 1-ethyl-1-(oxan-2-ylmethyl)-3-[2-(prop-2-en-1-yloxy)phenyl]urea
• 别名: N'-[2-(allyloxy)phenyl]-N-ethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.861066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1183069
• LogD (pH = 7.4): 3.1182928
• Log P: 3.1183069
• 摩尔折射率: 92.6213 cm^3
• 极化性: 35.157227 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.78
• LOG S: -3.9
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7