3-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-1-phenylurea

• ChemBase编号: 749703
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)C(COC)C)Nc1ccccc1
• Canonical SMILES: COCC(N(C(=O)Nc1ccccc1)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H26N2O4/c1-15(14-24-2)22(20(23)21-17-8-6-5-7-9-17)13-16-10-11-18(25-3)19(12-16)26-4/h5-12,15H,13-14H2,1-4H3,(H,21,23)
• InChIKey: YIKJNOZSLZCRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-1-phenylurea
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-1-phenylurea
• 别名: N-(3,4-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)-N'-phenylurea

理论计算性质

JChem

• 摩尔折射率: 102.3924 cm^3
• 极化性: 39.030525 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.356193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.103493
• LogD (pH = 7.4): 3.1034925
• Log P: 3.103493

Provided by Chembridge

• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.24