3-[({[4-(3-fluorophenyl)oxan-4-yl]methyl}carbamoyl)amino]-4-methylbenzamide

• ChemBase编号: 427176
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1C)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: O=C(Nc1cc(ccc1C)C(=O)N)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C21H24FN3O3/c1-14-5-6-15(19(23)26)11-18(14)25-20(27)24-13-21(7-9-28-10-8-21)16-3-2-4-17(22)12-16/h2-6,11-12H,7-10,13H2,1H3,(H2,23,26)(H2,24,25,27)
• InChIKey: MMTMZWJXSDABAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[4-(3-fluorophenyl)oxan-4-yl]methyl}carbamoyl)amino]-4-methylbenzamide
• IUPAC传统名: 3-[({[4-(3-fluorophenyl)oxan-4-yl]methyl}carbamoyl)amino]-4-methylbenzamide
• 别名: 3-{[({[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}amino)carbonyl]amino}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.35381
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5414414
• LogD (pH = 7.4): 2.5414417
• Log P: 2.541442
• 摩尔折射率: 106.617 cm^3
• 极化性: 39.39755 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.67
• LOG S: -4.29
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5