2-[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1H-imidazole

• ChemBase编号: 739783
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1nc(c[nH]1)C)C2c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C23H22N4O2/c1-14-13-24-22(25-14)23(28)27-11-10-18-17-8-3-4-9-19(17)26-20(18)21(27)15-6-5-7-16(12-15)29-2/h3-9,12-13,21,26H,10-11H2,1-2H3,(H,24,25)
• InChIKey: CULDOROYGQREEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1H-imidazole
• IUPAC传统名: 2-[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1H-imidazole
• 别名: 1-(3-methoxyphenyl)-2-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 11.219179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.069618
• LogD (pH = 7.4): 3.0712914
• Log P: 3.071377
• 摩尔折射率: 111.5855 cm^3
• 极化性: 43.452538 Å^3
• 极化表面积: 74.01 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: 2
• Log P: 3.08
• LOG S: -5.23
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 2