5-(2,6-difluorophenoxymethyl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole

• ChemBase编号: 606947
• 分子式: C22H17F2N3O3
• 平均质量: 409.3854864
• 单一同位素质量: 409.12379786
• SMILES: c1(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C22H17F2N3O3/c23-16-5-3-6-17(24)21(16)29-12-13-10-19(26-30-13)22(28)27-9-8-15-14-4-1-2-7-18(14)25-20(15)11-27/h1-7,10,25H,8-9,11-12H2
• InChIKey: BLSLEYIOBPMAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole
• 别名: 2-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5769656
• LogD (pH = 7.4): 3.5769656
• Log P: 3.5769656
• 摩尔折射率: 106.2721 cm^3
• 极化性: 40.221252 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.32
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4