4-methoxy-3-({[1-(2-methoxyphenoxy)propan-2-yl]carbamoyl}amino)-N-methylbenzamide

• ChemBase编号: 522905
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1OC)NC(COc1c(OC)cccc1)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NC(COc1ccccc1OC)C)OC
• InChI: InChI=1S/C20H25N3O5/c1-13(12-28-18-8-6-5-7-17(18)27-4)22-20(25)23-15-11-14(19(24)21-2)9-10-16(15)26-3/h5-11,13H,12H2,1-4H3,(H,21,24)(H2,22,23,25)
• InChIKey: ITNSLAJYGLAZIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-({[1-(2-methoxyphenoxy)propan-2-yl]carbamoyl}amino)-N-methylbenzamide
• IUPAC传统名: 4-methoxy-3-({[1-(2-methoxyphenoxy)propan-2-yl]carbamoyl}amino)-N-methylbenzamide
• 别名: 4-methoxy-3-[({[2-(2-methoxyphenoxy)-1-methylethyl]amino}carbonyl)amino]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.793406
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9206847
• LogD (pH = 7.4): 1.9206685
• Log P: 1.9206852
• 摩尔折射率: 106.3669 cm^3
• 极化性: 40.044834 Å^3
• 极化表面积: 97.92 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: 5
• 质子供体: 3
• Log P: 2.34
• LOG S: -4.02
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 8