1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(benzyloxy)ethan-1-one

• ChemBase编号: 588276
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)COCc2ccccc2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)COCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c24-20-14-22(13-18-7-3-1-4-8-18)11-12-23(15-20)21(25)17-26-16-19-9-5-2-6-10-19/h1-10,20,24H,11-17H2
• InChIKey: HTOUMAQPDKWXNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15792948
• LogD (pH = 7.4): 1.5091194
• Log P: 1.9086732
• 摩尔折射率: 101.9505 cm^3
• 极化性: 39.808647 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.02
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6