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

• ChemBase编号: 621763
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: N1(C(=O)c2ncoc2C)C(c2c(c3c([nH]2)cccc3)CC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ncoc1C
• InChI: InChI=1S/C24H23N3O3/c1-3-29-17-10-8-16(9-11-17)23-22-19(18-6-4-5-7-20(18)26-22)12-13-27(23)24(28)21-15(2)30-14-25-21/h4-11,14,23,26H,3,12-13H2,1-2H3
• InChIKey: GVYMWBZKWWJVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,3-oxazole
• 别名: 1-(4-ethoxyphenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.565043
• LogD (pH = 7.4): 3.565043
• Log P: 3.565043
• 摩尔折射率: 114.7977 cm^3
• 极化性: 44.448483 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: 2.49
• LOG S: -4.25
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4