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

• ChemBase编号: 462352
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: N1(C(=O)c2ncoc2C)C(c2c(c3c([nH]2)cccc3)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ncoc1C
• InChI: InChI=1S/C23H21N3O3/c1-14-20(24-13-29-14)23(27)26-12-11-16-15-7-3-5-9-18(15)25-21(16)22(26)17-8-4-6-10-19(17)28-2/h3-10,13,22,25H,11-12H2,1-2H3
• InChIKey: CTKWUKOKUCZPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[1-(2-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,3-oxazole
• 别名: 1-(2-methoxyphenyl)-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: 15.177859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.208235
• LogD (pH = 7.4): 3.208235
• Log P: 3.208235
• 摩尔折射率: 110.0491 cm^3
• 极化性: 42.60614 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.7
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3