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

• ChemBase编号: 380993
• 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)CCCNC(=O)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)NCCCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O2/c1-16(2)20-15-25(21(27)6-4-11-23-17(3)26)13-5-12-24(20)14-18-7-9-19(22)10-8-18/h7-10,16,20H,4-6,11-15H2,1-3H3,(H,23,26)
• InChIKey: HSJCLOFLPUNDNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.13559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76212007
• LogD (pH = 7.4): 1.0114264
• Log P: 1.9157791
• 摩尔折射率: 105.6761 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7