2-(methoxymethyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3,4-oxadiazole

• ChemBase编号: 666596
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(nnc(o1)COC)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C16H16N4O3/c1-22-9-14-18-19-15(23-14)16(21)20-7-6-11-10-4-2-3-5-12(10)17-13(11)8-20/h2-5,17H,6-9H2,1H3
• InChIKey: YKSPIXLVAPGMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3,4-oxadiazole
• IUPAC传统名: 2-(methoxymethyl)-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3,4-oxadiazole
• 别名: 2-{[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]carbonyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36229077
• LogD (pH = 7.4): 0.36229077
• Log P: 0.36229077
• 摩尔折射率: 85.1129 cm^3
• 极化性: 32.25792 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.97
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3