4-({[1-(2-hydroxyphenyl)ethyl]carbamoyl}amino)-N-(2-methoxyethyl)-3-methylbenzamide

• ChemBase编号: 504072
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCOC)cc1)C)NC(c1c(O)cccc1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)NC(c1ccccc1O)C
• InChI: InChI=1S/C20H25N3O4/c1-13-12-15(19(25)21-10-11-27-3)8-9-17(13)23-20(26)22-14(2)16-6-4-5-7-18(16)24/h4-9,12,14,24H,10-11H2,1-3H3,(H,21,25)(H2,22,23,26)
• InChIKey: WVGRTCNNQFHEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(2-hydroxyphenyl)ethyl]carbamoyl}amino)-N-(2-methoxyethyl)-3-methylbenzamide
• IUPAC传统名: 4-({[1-(2-hydroxyphenyl)ethyl]carbamoyl}amino)-N-(2-methoxyethyl)-3-methylbenzamide
• 别名: 4-[({[1-(2-hydroxyphenyl)ethyl]amino}carbonyl)amino]-N-(2-methoxyethyl)-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.201345
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.4792457
• LogD (pH = 7.4): 2.4725654
• Log P: 2.4793317
• 摩尔折射率: 105.5665 cm^3
• 极化性: 39.209034 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.04
• LOG S: -3.07
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 7