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

• ChemBase编号: 841036
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1ncccc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1ccccn1)C
• InChI: InChI=1S/C21H26FN3O/c1-16(2)20-15-24(14-19-5-3-4-11-23-19)12-10-21(26)25(20)13-17-6-8-18(22)9-7-17/h3-9,11,16,20H,10,12-15H2,1-2H3
• InChIKey: JGSUEINEEPZNCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(pyridin-2-ylmethyl)-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): 1.5129886
• LogD (pH = 7.4): 2.951676
• Log P: 3.133568
• 摩尔折射率: 100.5956 cm^3
• 极化性: 39.088596 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: 2.78
• LOG S: -2.87
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5