1-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-2-methyl-1H-indole-3-carbonitrile

• ChemBase编号: 632960
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1CC(O)COCC1
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C17H19N3O3/c1-12-15(8-18)14-4-2-3-5-16(14)20(12)10-17(22)19-6-7-23-11-13(21)9-19/h2-5,13,21H,6-7,9-11H2,1H3
• InChIKey: QAZVUTXHIGFBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-2-methyl-1H-indole-3-carbonitrile
• IUPAC传统名: 1-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-2-methylindole-3-carbonitrile
• 别名: 1-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-2-methyl-1H-indole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.078915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62089884
• LogD (pH = 7.4): 0.6208987
• Log P: 0.62089884
• 摩尔折射率: 85.6497 cm^3
• 极化性: 33.810764 Å^3
• 极化表面积: 78.49 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.54
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 2