6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1,4-oxazepan-6-ol

• ChemBase编号: 638362
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)CC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H23N3O2/c21-17(10-18-6-8-22-12-17)11-20-7-5-14-13-3-1-2-4-15(13)19-16(14)9-20/h1-4,18-19,21H,5-12H2
• InChIKey: FLWXECGHJMOGDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1,4-oxazepan-6-ol
• 别名: 6-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.291577
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8771048
• LogD (pH = 7.4): -1.1240177
• Log P: 0.6838241
• 摩尔折射率: 86.5253 cm^3
• 极化性: 34.942436 Å^3
• 极化表面积: 60.52 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: 3
• Log P: 1.17
• LOG S: -0.002
• 极化表面积: 60.52 Å^2
• 可自由旋转的化学键: 2