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

• ChemBase编号: 721792
• 分子式: C21H17N3O2
• 平均质量: 343.37858
• 单一同位素质量: 343.1320768
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H17N3O2/c25-21(18-12-20(26-23-18)14-6-2-1-3-7-14)24-11-10-16-15-8-4-5-9-17(15)22-19(16)13-24/h1-9,12,22H,10-11,13H2
• InChIKey: NYXYKJRVZFKNGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368503
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3719852
• LogD (pH = 7.4): 3.3719852
• Log P: 3.3719852
• 摩尔折射率: 99.8997 cm^3
• 极化性: 39.73407 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: 2.02
• LOG S: -3.43
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2