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

• ChemBase编号: 563286
• 分子式: C23H21N3O2S
• 平均质量: 403.49674
• 单一同位素质量: 403.13544793
• SMILES: N1(C(=O)c2ncoc2C)C(c2c(c3c([nH]2)cccc3)CC1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ncoc1C
• InChI: InChI=1S/C23H21N3O2S/c1-14-20(24-13-28-14)23(27)26-12-11-18-17-5-3-4-6-19(17)25-21(18)22(26)15-7-9-16(29-2)10-8-15/h3-10,13,22,25H,11-12H2,1-2H3
• InChIKey: ZUVPHOOQJHXGIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9941232
• LogD (pH = 7.4): 3.9941232
• Log P: 3.9941235
• 摩尔折射率: 116.3448 cm^3
• 极化性: 44.978626 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 2.53
• LOG S: -4.3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3