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

• ChemBase编号: 716354
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cc(c(cc1)O)O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C22H27FN2O3/c1-15(2)19-14-24(12-17-5-8-20(26)21(27)11-17)10-9-22(28)25(19)13-16-3-6-18(23)7-4-16/h3-8,11,15,19,26-27H,9-10,12-14H2,1-2H3
• InChIKey: YWHXZHMVARBAGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.273663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5932739
• LogD (pH = 7.4): 3.251182
• Log P: 3.4913988
• 摩尔折射率: 107.2365 cm^3
• 极化性: 41.20715 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.95
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5