3-(2,5-dimethoxyphenyl)-1-ethyl-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 733667
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(OC)ccc1OC)CC1CCOCC1
• InChI: InChI=1S/C17H26N2O4/c1-4-19(12-13-7-9-23-10-8-13)17(20)18-15-11-14(21-2)5-6-16(15)22-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,18,20)
• InChIKey: AGORFUIFLMCBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-1-ethyl-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-1-ethyl-1-(oxan-4-ylmethyl)urea
• 别名: N'-(2,5-dimethoxyphenyl)-N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• 极化性: 34.252167 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.652333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7880148
• LogD (pH = 7.4): 1.787992
• Log P: 1.788015
• 摩尔折射率: 90.3596 cm^3

Provided by Chembridge

• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.52