3-({[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]carbamoyl}amino)-2-methylbenzamide

• ChemBase编号: 768723
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(Nc1c(c(C(=O)N)ccc1)C)NCC(COc1c(cc(cc1)C)C)O
• Canonical SMILES: OC(COc1ccc(cc1C)C)CNC(=O)Nc1cccc(c1C)C(=O)N
• InChI: InChI=1S/C20H25N3O4/c1-12-7-8-18(13(2)9-12)27-11-15(24)10-22-20(26)23-17-6-4-5-16(14(17)3)19(21)25/h4-9,15,24H,10-11H2,1-3H3,(H2,21,25)(H2,22,23,26)
• InChIKey: GMZBSCVOUCWWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]carbamoyl}amino)-2-methylbenzamide
• IUPAC传统名: 3-({[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]carbamoyl}amino)-2-methylbenzamide
• 别名: 3-[({[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino}carbonyl)amino]-2-methylbenzamide

理论计算性质

JChem

• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.3110485
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.505705
• LogD (pH = 7.4): 2.5057054
• Log P: 2.5057058
• 摩尔折射率: 105.2111 cm^3
• 极化性: 39.063274 Å^3

Provided by Chembridge

• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 4
• Log P: 2.92
• LOG S: -4.4