2-(benzyloxy)-1-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 355892
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)COCc2ccccc2)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c23-18-12-21(17-6-8-20-9-7-17)10-11-22(13-18)19(24)15-25-14-16-4-2-1-3-5-16/h1-9,18,23H,10-15H2
• InChIKey: ZDGJIRNKLUMDBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(benzyloxy)acetyl]-4-pyridin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.483177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12521707
• LogD (pH = 7.4): 0.026382988
• Log P: 0.8576478
• 摩尔折射率: 95.6795 cm^3
• 极化性: 36.683544 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.69
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5