5-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-(2-methylpropyl)-1,2-oxazole

• ChemBase编号: 433945
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c([nH]c3c1cccc3C)CCN(C(=O)c1cc(no1)CC(C)C)C2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)C)C
• InChI: InChI=1S/C20H23N3O2/c1-12(2)9-14-10-18(25-22-14)20(24)23-8-7-17-16(11-23)15-6-4-5-13(3)19(15)21-17/h4-6,10,12,21H,7-9,11H2,1-3H3
• InChIKey: WGKSBBOQMMIXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-(2-methylpropyl)-1,2-oxazole
• IUPAC传统名: 5-{6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-(2-methylpropyl)-1,2-oxazole
• 别名: 2-[(3-isobutylisoxazol-5-yl)carbonyl]-6-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.86996
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1871226
• LogD (pH = 7.4): 3.1871233
• Log P: 3.1871233
• 摩尔折射率: 98.6551 cm^3
• 极化性: 37.788925 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.89
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3