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

• ChemBase编号: 487554
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: c12C(N(C(=O)c3noc(c3)C3CC3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C26H25N3O4/c1-31-21-9-5-7-18(25(21)32-2)24-23-17(16-6-3-4-8-19(16)27-23)12-13-29(24)26(30)20-14-22(33-28-20)15-10-11-15/h3-9,14-15,24,27H,10-13H2,1-2H3
• InChIKey: LUOWJXLOBHTGDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.896987
• LogD (pH = 7.4): 3.896987
• Log P: 3.896987
• 摩尔折射率: 124.4383 cm^3
• 极化性: 48.08112 Å^3
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.51
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 3