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

• ChemBase编号: 857202
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)N(CC)CC)Cc1ccc(F)cc1
• Canonical SMILES: CCN(C(=O)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)CC
• InChI: InChI=1S/C21H32FN3O2/c1-5-24(6-2)21(27)15-23-12-11-20(26)25(19(14-23)16(3)4)13-17-7-9-18(22)10-8-17/h7-10,16,19H,5-6,11-15H2,1-4H3
• InChIKey: VCQGBLQMRRJHCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5323238
• LogD (pH = 7.4): 2.1014218
• Log P: 2.377304
• 摩尔折射率: 105.8595 cm^3
• 极化性: 40.822628 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.32
• LOG S: -4.79
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7