4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 598072
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCc1ncccc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)CCc1ccccn1)C
• InChI: InChI=1S/C22H28FN3O/c1-17(2)21-16-25(13-10-20-5-3-4-12-24-20)14-11-22(27)26(21)15-18-6-8-19(23)9-7-18/h3-9,12,17,21H,10-11,13-16H2,1-2H3
• InChIKey: LPQQFSFTTRCJFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(pyridin-2-yl)ethyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(2-pyridin-2-ylethyl)-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.6607621
• LogD (pH = 7.4): 2.4382744
• Log P: 3.3705807
• 摩尔折射率: 105.295 cm^3
• 极化性: 40.855865 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3