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

• ChemBase编号: 661488
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1ccc(cc1)O)Cc1ccc(F)cc1
• Canonical SMILES: Oc1ccc(cc1)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2/c1-16(2)21-15-24(13-17-5-9-20(26)10-6-17)12-11-22(27)25(21)14-18-3-7-19(23)8-4-18/h3-10,16,21,26H,11-15H2,1-2H3
• InChIKey: WQKXFJIJQJCJKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.511435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3703806
• LogD (pH = 7.4): 3.1401556
• Log P: 3.786357
• 摩尔折射率: 105.2556 cm^3
• 极化性: 40.59123 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.54
• LOG S: -4.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5