3-[2-(quinolin-8-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol

• ChemBase编号: 471395
• 分子式: C27H23N3O
• 平均质量: 405.49102
• 单一同位素质量: 405.18411237
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1c2ncccc2ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C27H23N3O/c31-21-10-4-7-19(16-21)27-26-23(22-11-1-2-12-24(22)29-26)13-15-30(27)17-20-8-3-6-18-9-5-14-28-25(18)20/h1-12,14,16,27,29,31H,13,15,17H2
• InChIKey: CBDKDBMMYZFYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(quinolin-8-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• IUPAC传统名: 3-[2-(quinolin-8-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• 别名: 3-[2-(8-quinolinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.386966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2461004
• LogD (pH = 7.4): 5.2735214
• Log P: 5.336097
• 摩尔折射率: 123.6719 cm^3
• 极化性: 50.195488 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.8
• LOG S: -5.47
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3