7-methyl-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4H-chromen-4-one

• ChemBase编号: 636331
• 分子式: C22H18N2O3
• 平均质量: 358.38992
• 单一同位素质量: 358.13174245
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc(=O)c3c(o2)cc(cc3)C)C1
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H18N2O3/c1-13-6-7-15-19(25)11-21(27-20(15)10-13)22(26)24-9-8-18-16(12-24)14-4-2-3-5-17(14)23-18/h2-7,10-11,23H,8-9,12H2,1H3
• InChIKey: FLTBWVLIGWKDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4H-chromen-4-one
• IUPAC传统名: 7-methyl-2-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}chromen-4-one
• 别名: 7-methyl-2-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylcarbonyl)-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.219893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.005361
• LogD (pH = 7.4): 3.005361
• Log P: 3.0053613
• 摩尔折射率: 104.2468 cm^3
• 极化性: 40.015686 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.05
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 1