1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 606847
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C17H22N2O3/c1-13-10-14-4-2-3-5-16(14)19(13)7-6-17(21)18-8-9-22-12-15(20)11-18/h2-5,10,15,20H,6-9,11-12H2,1H3
• InChIKey: JHXRQMYWWPOQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(2-methylindol-1-yl)propan-1-one
• 别名: 4-[3-(2-methyl-1H-indol-1-yl)propanoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0018153
• LogD (pH = 7.4): 1.0018153
• Log P: 1.0018153
• 摩尔折射率: 84.6275 cm^3
• 极化性: 33.81264 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.87
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3