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

• ChemBase编号: 511748
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCc2c(C1)c1ccccc1[nH]2)c1ccccc1
• InChI: InChI=1S/C22H19N3O2/c1-14-20(21(24-27-14)15-7-3-2-4-8-15)22(26)25-12-11-19-17(13-25)16-9-5-6-10-18(16)23-19/h2-10,23H,11-13H2,1H3
• InChIKey: BDZHYKYQQTXHBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.514107
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.422843
• LogD (pH = 7.4): 3.422844
• Log P: 3.422844
• 摩尔折射率: 105.2823 cm^3
• 极化性: 41.493484 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: 1.87
• LOG S: -3.4
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2