5-ethyl-3-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2-oxazole

• ChemBase编号: 336560
• 分子式: C24H22FN3O3
• 平均质量: 419.4481832
• 单一同位素质量: 419.1645198
• SMILES: c12C(N(C(=O)c3noc(c3)CC)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1noc(c1)CC
• InChI: InChI=1S/C24H22FN3O3/c1-3-14-13-21(27-31-14)24(29)28-11-10-17-16-6-4-5-7-20(16)26-22(17)23(28)18-9-8-15(30-2)12-19(18)25/h4-9,12-13,23,26H,3,10-11H2,1-2H3
• InChIKey: RBSDWGCZNUOETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-ethyl-3-[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2-oxazole
• 别名: 2-[(5-ethyl-3-isoxazolyl)carbonyl]-1-(2-fluoro-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2961135
• LogD (pH = 7.4): 4.2961135
• Log P: 4.2961135
• 摩尔折射率: 115.5221 cm^3
• 极化性: 44.10824 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: 4.12
• LOG S: -6.33
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2