3-methyl-5-(2-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-1,2-oxazole

• ChemBase编号: 563678
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)CCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CCN1CCc2c(C1)c1cc(C)ccc1[nH]2
• InChI: InChI=1S/C18H21N3O/c1-12-3-4-17-15(9-12)16-11-21(8-6-18(16)19-17)7-5-14-10-13(2)20-22-14/h3-4,9-10,19H,5-8,11H2,1-2H3
• InChIKey: ARTPJZPSMGHLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-1,2-oxazole
• IUPAC传统名: 3-methyl-5-(2-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-1,2-oxazole
• 别名: 8-methyl-2-[2-(3-methyl-5-isoxazolyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.174923
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.30905944
• LogD (pH = 7.4): 2.0045693
• Log P: 2.4583638
• 摩尔折射率: 89.4149 cm^3
• 极化性: 34.496944 Å^3
• 极化表面积: 45.06 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: 2.71
• LOG S: -4.15
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3