4-({[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]carbamoyl}amino)-N-ethylbenzamide

• ChemBase编号: 548386
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: C(=O)(Nc1ccc(C(=O)NCC)cc1)NCC(c1cc(cc(c1)OC)OC)O
• Canonical SMILES: CCNC(=O)c1ccc(cc1)NC(=O)NCC(c1cc(OC)cc(c1)OC)O
• InChI: InChI=1S/C20H25N3O5/c1-4-21-19(25)13-5-7-15(8-6-13)23-20(26)22-12-18(24)14-9-16(27-2)11-17(10-14)28-3/h5-11,18,24H,4,12H2,1-3H3,(H,21,25)(H2,22,23,26)
• InChIKey: BQTNFAXXCNZWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]carbamoyl}amino)-N-ethylbenzamide
• IUPAC传统名: 4-({[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]carbamoyl}amino)-N-ethylbenzamide
• 别名: 4-[({[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]amino}carbonyl)amino]-N-ethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.927223
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.3110064
• LogD (pH = 7.4): 1.3110055
• Log P: 1.3110067
• 摩尔折射率: 106.7196 cm^3
• 极化性: 39.9809 Å^3
• 极化表面积: 108.92 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: 4
• Log P: 1.79
• LOG S: -3.55
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 8