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

• ChemBase编号: 505427
• 分子式: C23H23FN2O2
• 平均质量: 378.4393232
• 单一同位素质量: 378.17435621
• SMILES: c1(c2c(ccc1O)cccc2)CN1CCC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C23H23FN2O2/c24-19-6-3-4-17(14-19)15-26-13-12-25(11-10-23(26)28)16-21-20-7-2-1-5-18(20)8-9-22(21)27/h1-9,14,27H,10-13,15-16H2
• InChIKey: XBIRIURKNKEAHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.07994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37793782
• LogD (pH = 7.4): 1.816694
• Log P: 2.474574
• 摩尔折射率: 108.2914 cm^3
• 极化性: 42.573883 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -1.74
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4