3-[1-(4-methoxy-2,3-dimethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,5-thiadiazole

• ChemBase编号: 398624
• 分子式: C23H22N4O2S
• 平均质量: 418.51138
• 单一同位素质量: 418.14634696
• SMILES: c12C(N(C(=O)c3nsnc3)CCc1c1c([nH]2)cccc1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1nsnc1
• InChI: InChI=1S/C23H22N4O2S/c1-13-14(2)20(29-3)9-8-15(13)22-21-17(16-6-4-5-7-18(16)25-21)10-11-27(22)23(28)19-12-24-30-26-19/h4-9,12,22,25H,10-11H2,1-3H3
• InChIKey: LNAYQDNKPOYFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methoxy-2,3-dimethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,5-thiadiazole
• IUPAC传统名: 3-[1-(4-methoxy-2,3-dimethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,5-thiadiazole
• 别名: 1-(4-methoxy-2,3-dimethylphenyl)-2-(1,2,5-thiadiazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.179791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4760766
• LogD (pH = 7.4): 4.4760766
• Log P: 4.4760766
• 摩尔折射率: 119.0486 cm^3
• 极化性: 45.33653 Å^3
• 极化表面积: 71.11 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: 4.58
• LOG S: -5.43
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2