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

• ChemBase编号: 389420
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(CN(C(=O)Cc2ncccc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)Cc1ccccn1)C
• InChI: InChI=1S/C22H26FN3O2/c1-16(2)20-15-25(22(28)13-19-5-3-4-11-24-19)12-10-21(27)26(20)14-17-6-8-18(23)9-7-17/h3-9,11,16,20H,10,12-15H2,1-2H3
• InChIKey: ZJCUTWZTDAUQIE-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)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(pyridin-2-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(pyridin-2-ylacetyl)-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): 2.747472
• LogD (pH = 7.4): 2.7743528
• Log P: 2.7747076
• 摩尔折射率: 105.1263 cm^3
• 极化性: 40.626904 Å^3
• 极化表面积: 53.51 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: 2.37
• LOG S: -2.72
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5