2-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 601313
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)C1Cc3c(OC1)cccc3)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-26-16-6-7-19-17(11-16)18-12-24(9-8-20(18)23-19)22(25)15-10-14-4-2-3-5-21(14)27-13-15/h2-7,11,15,23H,8-10,12-13H2,1H3
• InChIKey: PNNADHBVHNLNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 2-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 2-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.842881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.715845
• LogD (pH = 7.4): 2.715845
• Log P: 2.715845
• 摩尔折射率: 103.5931 cm^3
• 极化性: 40.96003 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.78
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2