3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol

• ChemBase编号: 539991
• 分子式: C26H24N2O3
• 平均质量: 412.48036
• 单一同位素质量: 412.17869264
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H24N2O3/c29-19-5-3-4-18(15-19)26-25-21(20-6-1-2-7-22(20)27-25)10-11-28(26)16-17-8-9-23-24(14-17)31-13-12-30-23/h1-9,14-15,26-27,29H,10-13,16H2
• InChIKey: NIPABUUKGUSDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• IUPAC传统名: 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• 别名: 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.386179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2657566
• LogD (pH = 7.4): 4.6780887
• Log P: 4.6915746
• 摩尔折射率: 120.708 cm^3
• 极化性: 47.740356 Å^3
• 极化表面积: 57.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.83
• LOG S: -5.02
• 极化表面积: 57.72 Å^2
• 可自由旋转的化学键: 3