N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-2-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]acetamide

• ChemBase编号: 650144
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C(=O)Nc1noc(c1)C)C2C(C)C
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C20H22N4O3/c1-11(2)18-17-14(13-6-4-5-7-15(13)21-17)8-9-24(18)20(26)19(25)22-16-10-12(3)27-23-16/h4-7,10-11,18,21H,8-9H2,1-3H3,(H,22,23,25)
• InChIKey: DZFAEFIUKOEONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-2-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]acetamide
• IUPAC传统名: 2-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• 别名: 2-(1-isopropyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-N-(5-methylisoxazol-3-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.256942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0567117
• LogD (pH = 7.4): 3.056146
• Log P: 3.056719
• 摩尔折射率: 103.5373 cm^3
• 极化性: 39.277794 Å^3
• 极化表面积: 91.23 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: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.02
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3