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

• ChemBase编号: 359377
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: N1(C(=O)c2c(onc2CC)C)C(c2c(c3c([nH]2)cccc3)CC1)c1c(C)cccc1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C25H25N3O2/c1-4-20-22(16(3)30-27-20)25(29)28-14-13-19-18-11-7-8-12-21(18)26-23(19)24(28)17-10-6-5-9-15(17)2/h5-12,24,26H,4,13-14H2,1-3H3
• InChIKey: PALPILGDLFLOQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179816
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.74803
• LogD (pH = 7.4): 4.7480373
• Log P: 4.7480373
• 摩尔折射率: 118.9501 cm^3
• 极化性: 45.470074 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.64
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2