5-{1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4-methyl-1,3-oxazole

• ChemBase编号: 539301
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2c(nco2)C)C(c2c(c3c([nH]2)cccc3)CC1)C(C)(C)C
• Canonical SMILES: Cc1ncoc1C(=O)N1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C20H23N3O2/c1-12-17(25-11-21-12)19(24)23-10-9-14-13-7-5-6-8-15(13)22-16(14)18(23)20(2,3)4/h5-8,11,18,22H,9-10H2,1-4H3
• InChIKey: JAYZJQDTUHXAMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.278506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7296965
• LogD (pH = 7.4): 2.7296968
• Log P: 2.7296968
• 摩尔折射率: 96.8069 cm^3
• 极化性: 37.865845 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.54
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2