3-ethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole

• ChemBase编号: 474412
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H17N3O2/c1-2-11-9-16(22-19-11)17(21)20-8-7-13-12-5-3-4-6-14(12)18-15(13)10-20/h3-6,9,18H,2,7-8,10H2,1H3
• InChIKey: KPEDTIDJYMUBBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1708148
• LogD (pH = 7.4): 2.1708155
• Log P: 2.1708155
• 摩尔折射率: 84.3539 cm^3
• 极化性: 32.33904 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.57
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 1