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

• ChemBase编号: 851805
• 分子式: C25H23N3O
• 平均质量: 381.46962
• 单一同位素质量: 381.18411237
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H23N3O/c1-2-6-21-19(5-1)20-10-13-28(16-17-8-9-23-18(15-17)11-14-29-23)25(24(20)27-21)22-7-3-4-12-26-22/h1-9,12,15,25,27H,10-11,13-14,16H2
• InChIKey: MMQMBUPFCYDOMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.23757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1632614
• LogD (pH = 7.4): 4.3766828
• Log P: 4.3802133
• 摩尔折射率: 114.9385 cm^3
• 极化性: 45.525402 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.24
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3