4-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 421451
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: [nH]1c2c(c3c1cc(C(=O)N1CC(O)COCC1)cc3)CCCC2
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C18H22N2O3/c21-13-10-20(7-8-23-11-13)18(22)12-5-6-15-14-3-1-2-4-16(14)19-17(15)9-12/h5-6,9,13,19,21H,1-4,7-8,10-11H2
• InChIKey: QQMOVUBAPIQFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(6,7,8,9-tetrahydro-5H-carbazole-2-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-(2,3,4,9-tetrahydro-1H-carbazol-7-ylcarbonyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.072074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7375126
• LogD (pH = 7.4): 1.7375126
• Log P: 1.7375127
• 摩尔折射率: 88.567 cm^3
• 极化性: 34.63231 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: 0.85
• LOG S: -2.22
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 1