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

• ChemBase编号: 707493
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)NC)Cc1ccc(F)cc1
• Canonical SMILES: CNC(=O)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2/c1-13(2)16-11-21(12-17(23)20-3)9-8-18(24)22(16)10-14-4-6-15(19)7-5-14/h4-7,13,16H,8-12H2,1-3H3,(H,20,23)
• InChIKey: SXQPFUKQTDLAIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.622063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12530209
• LogD (pH = 7.4): 1.2770914
• Log P: 1.4400121
• 摩尔折射率: 91.4656 cm^3
• 极化性: 35.311417 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: 2.46
• LOG S: -3.75
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5