N-[5-({[3-(cyclohexyloxy)-2-hydroxypropyl]carbamoyl}amino)-2-fluorophenyl]acetamide

• ChemBase编号: 436783
• 分子式: C18H26FN3O4
• 平均质量: 367.4151432
• 单一同位素质量: 367.19073455
• SMILES: C(=O)(Nc1cc(NC(=O)C)c(cc1)F)NCC(COC1CCCCC1)O
• Canonical SMILES: OC(CNC(=O)Nc1ccc(c(c1)NC(=O)C)F)COC1CCCCC1
• InChI: InChI=1S/C18H26FN3O4/c1-12(23)21-17-9-13(7-8-16(17)19)22-18(25)20-10-14(24)11-26-15-5-3-2-4-6-15/h7-9,14-15,24H,2-6,10-11H2,1H3,(H,21,23)(H2,20,22,25)
• InChIKey: VHIULMIZCOSXMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[3-(cyclohexyloxy)-2-hydroxypropyl]carbamoyl}amino)-2-fluorophenyl]acetamide
• IUPAC传统名: N-[5-({[3-(cyclohexyloxy)-2-hydroxypropyl]carbamoyl}amino)-2-fluorophenyl]acetamide
• 别名: N-{5-[({[3-(cyclohexyloxy)-2-hydroxypropyl]amino}carbonyl)amino]-2-fluorophenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.916438
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.6034589
• LogD (pH = 7.4): 1.6034465
• Log P: 1.6034591
• 摩尔折射率: 97.594 cm^3
• 极化性: 36.30095 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: 2.59
• LOG S: -4.09
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 7