1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-methyl-3-phenylbutan-1-one

• ChemBase编号: 642086
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)CC(c2ccccc2)(C)C)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CC(c1ccccc1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-23(2,20-11-7-4-8-12-20)15-22(27)25-14-13-24(17-21(26)18-25)16-19-9-5-3-6-10-19/h3-12,21,26H,13-18H2,1-2H3
• InChIKey: BAUWKYZGCOVQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-methyl-3-phenylbutan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-methyl-3-phenylbutan-1-one
• 别名: 1-benzyl-4-(3-methyl-3-phenylbutanoyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.496658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0367372
• LogD (pH = 7.4): 2.7439024
• Log P: 3.2242963
• 摩尔折射率: 109.2311 cm^3
• 极化性: 42.822327 Å^3

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.85