1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-6-methoxyhexan-1-one

• ChemBase编号: 475038
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)CCCCCOC)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: COCCCCCC(=O)N1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C19H30N2O3/c1-24-13-7-3-6-10-19(23)21-12-11-20(15-18(22)16-21)14-17-8-4-2-5-9-17/h2,4-5,8-9,18,22H,3,6-7,10-16H2,1H3
• InChIKey: WUGVBSBBRNVAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-6-methoxyhexan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-6-methoxyhexan-1-one
• 别名: 1-benzyl-4-(6-methoxyhexanoyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58854795
• LogD (pH = 7.4): 1.1186174
• Log P: 1.5990113
• 摩尔折射率: 95.9943 cm^3
• 极化性: 37.582676 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.77
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8