N-(3-acetamido-4-fluorophenyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 386816
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H24FN5O2/c1-14-12-17(6-7-22-14)25-8-3-9-26(11-10-25)20(28)24-16-4-5-18(21)19(13-16)23-15(2)27/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: ILVOTASATFHSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamido-4-fluorophenyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-acetamido-4-fluorophenyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-[3-(acetylamino)-4-fluorophenyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.915925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.030864326
• LogD (pH = 7.4): 0.16407189
• Log P: 1.4170723
• 摩尔折射率: 108.3191 cm^3
• 极化性: 39.15975 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.18
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3