4-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 863136
• 分子式: C15H17ClN2O3
• 平均质量: 308.76008
• 单一同位素质量: 308.09277009
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C15H17ClN2O3/c1-9-12-6-10(16)2-3-13(12)17-14(9)15(20)18-4-5-21-8-11(19)7-18/h2-3,6,11,17,19H,4-5,7-8H2,1H3
• InChIKey: AEHJBBSAKBCUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.315107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5586319
• LogD (pH = 7.4): 1.5586315
• Log P: 1.558632
• 摩尔折射率: 80.7768 cm^3
• 极化性: 31.807411 Å^3
• 极化表面积: 65.56 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: 2
• Log P: 0.04
• LOG S: -2.8
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 1