N-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)-2-methylpropanamide

• ChemBase编号: 507116
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(CN(C(=O)CNC(=O)C(C)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)CNC(=O)C(C)C
• InChI: InChI=1S/C21H32FN3O2/c1-15(2)19-14-25(20(26)12-23-21(27)16(3)4)11-5-10-24(19)13-17-6-8-18(22)9-7-17/h6-9,15-16,19H,5,10-14H2,1-4H3,(H,23,27)
• InChIKey: UQOFPIYSTBKEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)-2-methylpropanamide
• IUPAC传统名: N-(2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-oxoethyl)-2-methylpropanamide
• 别名: N-{2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-2-methylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.191485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.021566005
• LogD (pH = 7.4): 1.7524579
• Log P: 2.6336274
• 摩尔折射率: 105.4231 cm^3
• 极化性: 40.822697 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6