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

• ChemBase编号: 329889
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: c12C(N(C(=O)c3noc(c3)C3CC3)CCc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C26H25N3O3/c1-2-31-22-10-6-4-8-19(22)25-24-18(17-7-3-5-9-20(17)27-24)13-14-29(25)26(30)21-15-23(32-28-21)16-11-12-16/h3-10,15-16,25,27H,2,11-14H2,1H3
• InChIKey: JTAPTQFCENYWQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.411466
• LogD (pH = 7.4): 4.411466
• Log P: 4.411466
• 摩尔折射率: 122.7237 cm^3
• 极化性: 47.40578 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.99
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3