2-hydroxy-2-(4-methoxyphenyl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 524281
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCCN(CC1)Cc1ccccn1)O
• InChI: InChI=1S/C20H25N3O3/c1-26-18-8-6-16(7-9-18)19(24)20(25)23-12-4-11-22(13-14-23)15-17-5-2-3-10-21-17/h2-3,5-10,19,24H,4,11-15H2,1H3
• InChIKey: FBFRFSHQXQDINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-(4-methoxyphenyl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-2-(4-methoxyphenyl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(4-methoxyphenyl)-2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 12.457915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17897584
• LogD (pH = 7.4): 0.82076883
• Log P: 0.8739258
• 摩尔折射率: 99.6316 cm^3
• 极化性: 38.8903 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.35
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5