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

• ChemBase编号: 852136
• 分子式: C25H23N3O2
• 平均质量: 397.46902
• 单一同位素质量: 397.17902699
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H23N3O2/c1-2-6-20-18(5-1)19-10-12-28(25(24(19)27-20)21-7-3-4-11-26-21)16-17-8-9-22-23(15-17)30-14-13-29-22/h1-9,11,15,25,27H,10,12-14,16H2
• InChIKey: KHCMYPFCWOXMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8989275
• LogD (pH = 7.4): 4.009519
• Log P: 4.011129
• 摩尔折射率: 116.1231 cm^3
• 极化性: 46.244522 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 4.0
• LOG S: -5.0
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3