3-(1,3-dihydro-2-benzofuran-5-yl)-1-[1-(2,5-dimethoxyphenyl)ethyl]urea

• ChemBase编号: 696465
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(NC(c1c(ccc(c1)OC)OC)C)Nc1cc2c(cc1)COC2
• Canonical SMILES: COc1ccc(c(c1)C(NC(=O)Nc1ccc2c(c1)COC2)C)OC
• InChI: InChI=1S/C19H22N2O4/c1-12(17-9-16(23-2)6-7-18(17)24-3)20-19(22)21-15-5-4-13-10-25-11-14(13)8-15/h4-9,12H,10-11H2,1-3H3,(H2,20,21,22)
• InChIKey: MUYYJSIACOLBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dihydro-2-benzofuran-5-yl)-1-[1-(2,5-dimethoxyphenyl)ethyl]urea
• IUPAC传统名: 3-(1,3-dihydro-2-benzofuran-5-yl)-1-[1-(2,5-dimethoxyphenyl)ethyl]urea
• 别名: N-(1,3-dihydro-2-benzofuran-5-yl)-N'-[1-(2,5-dimethoxyphenyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.403576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5537963
• LogD (pH = 7.4): 2.553796
• Log P: 2.5537963
• 摩尔折射率: 96.5739 cm^3
• 极化性: 36.45076 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.04
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 5