1-(2-methylphenyl)-2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 589467
• 分子式: C25H24N2O2S
• 平均质量: 416.53526
• 单一同位素质量: 416.15584902
• SMILES: c12C(N(C(=O)c3oc(cc3)CSC)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H24N2O2S/c1-16-7-3-4-8-18(16)24-23-20(19-9-5-6-10-21(19)26-23)13-14-27(24)25(28)22-12-11-17(29-22)15-30-2/h3-12,24,26H,13-15H2,1-2H3
• InChIKey: GGIWFWVNEODABZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2-methylphenyl)-2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2-methylphenyl)-2-{5-[(methylthio)methyl]-2-furoyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.179789
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.047394
• LogD (pH = 7.4): 5.047394
• Log P: 5.047394
• 摩尔折射率: 123.0579 cm^3
• 极化性: 47.740524 Å^3
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.58
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 3