2-[2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine

• ChemBase编号: 548719
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: N1(C(=O)c2c(onc2CC)C)C(c2c(c3c([nH]2)cccc3)CC1)c1nc(ccc1)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H24N4O2/c1-4-18-21(15(3)30-27-18)24(29)28-13-12-17-16-9-5-6-10-19(16)26-22(17)23(28)20-11-7-8-14(2)25-20/h5-11,23,26H,4,12-13H2,1-3H3
• InChIKey: FAHVWZVJSWEDBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• IUPAC传统名: 2-[2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• 别名: 2-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.35382
• LogD (pH = 7.4): 3.3816085
• Log P: 3.3819747
• 摩尔折射率: 115.8964 cm^3
• 极化性: 44.55994 Å^3
• 极化表面积: 75.02 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: 3.19
• LOG S: -6.43
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2