2-(benzyloxy)-1-[6-hydroxy-4-(3-hydroxypropyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 507130
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C(=O)COCc2ccccc2)CC(CN(CC1)CCCO)O
• Canonical SMILES: OCCCN1CCN(CC(C1)O)C(=O)COCc1ccccc1
• InChI: InChI=1S/C17H26N2O4/c20-10-4-7-18-8-9-19(12-16(21)11-18)17(22)14-23-13-15-5-2-1-3-6-15/h1-3,5-6,16,20-21H,4,7-14H2
• InChIKey: BRDBIDHHQHZPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[6-hydroxy-4-(3-hydroxypropyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[6-hydroxy-4-(3-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(benzyloxy)acetyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.481557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5671906
• LogD (pH = 7.4): -0.88085073
• Log P: -0.44594225
• 摩尔折射率: 88.4956 cm^3
• 极化性: 34.53171 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.05
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7