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

• ChemBase编号: 819188
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(CN(C(=O)CCC(=O)NC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CNC(=O)CCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O2/c1-15(2)18-14-24(20(26)10-9-19(25)22-3)12-4-11-23(18)13-16-5-7-17(21)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3,(H,22,25)
• InChIKey: LYDFSKVCZOCCMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.156546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94091445
• LogD (pH = 7.4): 0.832632
• Log P: 1.7369846
• 摩尔折射率: 101.0304 cm^3
• 极化性: 38.98481 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: 1.95
• LOG S: -3.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6