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

• ChemBase编号: 699210
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: N1(C(=O)c2ncoc2CC)C(c2c(c3c([nH]2)cccc3)CC1)c1cc(ccc1)C
• Canonical SMILES: CCc1ocnc1C(=O)N1CCc2c(C1c1cccc(c1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H23N3O2/c1-3-20-22(25-14-29-20)24(28)27-12-11-18-17-9-4-5-10-19(17)26-21(18)23(27)16-8-6-7-15(2)13-16/h4-10,13-14,23,26H,3,11-12H2,1-2H3
• InChIKey: YWZLKZFFCKXEPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180015
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4018497
• LogD (pH = 7.4): 4.4018497
• Log P: 4.40185
• 摩尔折射率: 113.1511 cm^3
• 极化性: 43.706985 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: 3.04
• LOG S: -4.61
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3