2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 530809
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c1(N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)c(C(=O)N)ccc(n1)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1nc(C)ccc1C(=O)N)C
• InChI: InChI=1S/C22H27FN4O2/c1-14(2)19-13-26(22-18(21(24)29)9-4-15(3)25-22)11-10-20(28)27(19)12-16-5-7-17(23)8-6-16/h4-9,14,19H,10-13H2,1-3H3,(H2,24,29)
• InChIKey: UTCYQUYFOQJUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxamide
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.049689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2607007
• LogD (pH = 7.4): 2.7818038
• Log P: 2.795211
• 摩尔折射率: 110.9871 cm^3
• 极化性: 41.49382 Å^3
• 极化表面积: 79.53 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: 1
• Log P: 2.55
• LOG S: -4.28
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5