3-[2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol

• ChemBase编号: 350693
• 分子式: C26H24N2O2
• 平均质量: 396.48096
• 单一同位素质量: 396.18377802
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C26H24N2O2/c29-20-5-3-4-19(15-20)26-25-22(21-6-1-2-7-23(21)27-25)10-12-28(26)16-17-8-9-24-18(14-17)11-13-30-24/h1-9,14-15,26-27,29H,10-13,16H2
• InChIKey: TXRWLQWWUZKPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• IUPAC传统名: 3-[2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• 别名: 3-[2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.386348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3850217
• LogD (pH = 7.4): 5.0361543
• Log P: 5.0606594
• 摩尔折射率: 119.5234 cm^3
• 极化性: 47.018036 Å^3
• 极化表面积: 48.49 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: 4.96
• LOG S: -5.21
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 3