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

• ChemBase编号: 378201
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(CN(C(=O)CNC(=O)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c1-14(2)18-13-23(19(25)11-21-15(3)24)10-4-9-22(18)12-16-5-7-17(20)8-6-16/h5-8,14,18H,4,9-13H2,1-3H3,(H,21,24)
• InChIKey: NQGNYTZDXVJINT-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)acetamide
• IUPAC传统名: N-(2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-oxoethyl)acetamide
• 别名: N-{2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.234924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2650881
• LogD (pH = 7.4): 0.50893575
• Log P: 1.3901051
• 摩尔折射率: 96.2217 cm^3
• 极化性: 37.147705 Å^3
• 极化表面积: 52.65 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: 2.18
• LOG S: -3.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5