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

• ChemBase编号: 862085
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: N1(C(CN(C(=O)Cc2c(O)cccc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C23H29FN2O2/c1-17(2)21-16-26(23(28)14-19-6-3-4-7-22(19)27)13-5-12-25(21)15-18-8-10-20(24)11-9-18/h3-4,6-11,17,21,27H,5,12-16H2,1-2H3
• InChIKey: NTOQFWADUXKCJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.323502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3559612
• LogD (pH = 7.4): 3.1243937
• Log P: 3.7782953
• 摩尔折射率: 110.121 cm^3
• 极化性: 42.43353 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: 3.89
• LOG S: -4.75
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5