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

• ChemBase编号: 559494
• 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)Cc1ncccc1C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1ncccc1C)C
• InChI: InChI=1S/C22H28FN3O/c1-16(2)21-15-25(14-20-17(3)5-4-11-24-20)12-10-22(27)26(21)13-18-6-8-19(23)9-7-18/h4-9,11,16,21H,10,12-15H2,1-3H3
• InChIKey: NGZZVXXHVLVMSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7818611
• LogD (pH = 7.4): 3.3602688
• Log P: 3.6469893
• 摩尔折射率: 105.6368 cm^3
• 极化性: 40.85354 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.24
• LOG S: -3.36
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5