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

• ChemBase编号: 517138
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(Nc1cc(C(=O)NCC)ccc1C)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)NC(=O)N(CC(c1cccc(c1)O)O)CC)C
• InChI: InChI=1S/C21H27N3O4/c1-4-22-20(27)16-10-9-14(3)18(12-16)23-21(28)24(5-2)13-19(26)15-7-6-8-17(25)11-15/h6-12,19,25-26H,4-5,13H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: AMUGRHWLGIWHAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.361535
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.4166298
• LogD (pH = 7.4): 2.411998
• Log P: 2.4166894
• 摩尔折射率: 110.4606 cm^3
• 极化性: 40.97292 Å^3
• 极化表面积: 101.9 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: 1.97
• LOG S: -3.11
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7