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

• ChemBase编号: 651282
• 分子式: C22H18FN3O2
• 平均质量: 375.3956232
• 单一同位素质量: 375.13830505
• SMILES: N1(C(=O)c2ncoc2C)C(c2c(c3c([nH]2)cccc3)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ncoc1C
• InChI: InChI=1S/C22H18FN3O2/c1-13-19(24-12-28-13)22(27)26-11-10-17-16-4-2-3-5-18(16)25-20(17)21(26)14-6-8-15(23)9-7-14/h2-9,12,21,25H,10-11H2,1H3
• InChIKey: WDVUIMXHJHEERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,3-oxazole
• 别名: 1-(4-fluorophenyl)-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: 15.180017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.508608
• LogD (pH = 7.4): 3.508608
• Log P: 3.508608
• 摩尔折射率: 103.8023 cm^3
• 极化性: 39.740257 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: 2.1
• LOG S: -3.73
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2