2-(2H-1,3-benzodioxol-5-yl)-1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 711331
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c24-18-13-22(12-16-4-2-1-3-5-16)8-9-23(14-18)21(25)11-17-6-7-19-20(10-17)27-15-26-19/h1-7,10,18,24H,8-9,11-15H2
• InChIKey: UOAVHQYGHQRTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)ethanone
• 别名: 1-(1,3-benzodioxol-5-ylacetyl)-4-benzyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39030924
• LogD (pH = 7.4): 1.3222033
• Log P: 1.8158948
• 摩尔折射率: 101.3733 cm^3
• 极化性: 39.741615 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4