N-(2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)acetamide

• ChemBase编号: 639949
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(CN(C(=O)CNC(=O)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)NCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O3/c1-13(2)17-12-22(19(26)10-21-14(3)24)9-8-18(25)23(17)11-15-4-6-16(20)7-5-15/h4-7,13,17H,8-12H2,1-3H3,(H,21,24)
• InChIKey: LSUVPHRMBCLBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)acetamide
• IUPAC传统名: N-(2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}-2-oxoethyl)acetamide
• 别名: N-{2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.045299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66690636
• LogD (pH = 7.4): 0.6669056
• Log P: 0.6669065
• 摩尔折射率: 95.7368 cm^3
• 极化性: 36.87764 Å^3
• 极化表面积: 69.72 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: 1.41
• LOG S: -3.05
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5