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

• ChemBase编号: 594117
• 分子式: C27H22N4O2
• 平均质量: 434.48918
• 单一同位素质量: 434.17427596
• SMILES: N1(C(=O)c2c(noc2C)c2ccccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1ccccc1
• InChI: InChI=1S/C27H22N4O2/c1-17-23(24(30-33-17)18-9-3-2-4-10-18)27(32)31-16-14-20-19-11-5-6-12-21(19)29-25(20)26(31)22-13-7-8-15-28-22/h2-13,15,26,29H,14,16H2,1H3
• InChIKey: CBYZDLZAXAWWTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4462957
• LogD (pH = 7.4): 4.451705
• Log P: 4.451774
• 摩尔折射率: 126.8507 cm^3
• 极化性: 50.19046 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: 4.0
• LOG S: -6.69
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3