2-(3-fluoro-4-hydroxyphenyl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 411501
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)Cc1cc(c(cc1)O)F
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H23FN2O2/c1-15-5-2-3-6-18(15)22-9-4-10-23(12-11-22)20(25)14-16-7-8-19(24)17(21)13-16/h2-3,5-8,13,24H,4,9-12,14H2,1H3
• InChIKey: KVKSRKSQMLHHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethanone
• 别名: 2-fluoro-4-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 8.407088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.274722
• LogD (pH = 7.4): 3.359883
• Log P: 3.4021611
• 摩尔折射率: 97.6337 cm^3
• 极化性: 36.45697 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3