1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(1H-indol-1-yl)ethan-1-one

• ChemBase编号: 745076
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(ccc2c1cccc2)CC(=O)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C17H21N3O3/c1-13(21)18-8-9-20(11-15(22)10-18)17(23)12-19-7-6-14-4-2-3-5-16(14)19/h2-7,15,22H,8-12H2,1H3
• InChIKey: UMYORJPRIFDAFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.478258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14224438
• LogD (pH = 7.4): -0.14224437
• Log P: -0.14224432
• 摩尔折射率: 86.0252 cm^3
• 极化性: 34.408154 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.98
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2