4-(7-chloro-1-methyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 378790
• 分子式: C15H17ClN2O3
• 平均质量: 308.76008
• 单一同位素质量: 308.09277009
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C15H17ClN2O3/c1-17-13(7-10-3-2-4-12(16)14(10)17)15(20)18-5-6-21-9-11(19)8-18/h2-4,7,11,19H,5-6,8-9H2,1H3
• InChIKey: WVUOXXVAOBVKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-chloro-1-methyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(7-chloro-1-methylindole-2-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(7-chloro-1-methyl-1H-indol-2-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2688867
• LogD (pH = 7.4): 1.2688866
• Log P: 1.2688867
• 摩尔折射率: 80.6323 cm^3
• 极化性: 31.823038 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.58
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1