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

• ChemBase编号: 369356
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)Cc1onc(c1)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1onc(c1)C
• InChI: InChI=1S/C17H19N3O2/c1-11-7-13(22-19-11)9-20-6-5-17-15(10-20)14-8-12(21-2)3-4-16(14)18-17/h3-4,7-8,18H,5-6,9-10H2,1-2H3
• InChIKey: SDTQNFPHMGNICM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.239271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8996285
• LogD (pH = 7.4): 1.6970354
• Log P: 1.7273113
• 摩尔折射率: 85.9715 cm^3
• 极化性: 33.464138 Å^3
• 极化表面积: 54.29 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: 1.66
• LOG S: -1.77
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 3