4-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,3-oxazole

• ChemBase编号: 446491
• 分子式: C22H17F2N3O2
• 平均质量: 393.3860864
• 单一同位素质量: 393.12888324
• SMILES: N1(C(c2c(c3c([nH]2)cccc3)CC1)c1c(ccc(c1)F)F)C(=O)c1ncoc1C
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ncoc1C)F
• InChI: InChI=1S/C22H17F2N3O2/c1-12-19(25-11-29-12)22(28)27-9-8-15-14-4-2-3-5-18(14)26-20(15)21(27)16-10-13(23)6-7-17(16)24/h2-7,10-11,21,26H,8-9H2,1H3
• InChIKey: MBGYHGPMZANDRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,3-oxazole
• 别名: 1-(2,5-difluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.17762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.65131
• LogD (pH = 7.4): 3.65131
• Log P: 3.65131
• 摩尔折射率: 104.0187 cm^3
• 极化性: 39.431145 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.96
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2