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

• ChemBase编号: 860123
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: N1(C(CN(C(=O)c2cc(F)ccc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H24F2N2O2/c1-15(2)20-14-25(22(28)17-4-3-5-19(24)12-17)11-10-21(27)26(20)13-16-6-8-18(23)9-7-16/h3-9,12,15,20H,10-11,13-14H2,1-2H3
• InChIKey: QUQNEGLQNQZQBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7690659
• LogD (pH = 7.4): 3.769066
• Log P: 3.769066
• 摩尔折射率: 103.8202 cm^3
• 极化性: 39.15791 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.67
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4