methyl 2-propanoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 190436
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: N1(C(Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)CC
• Canonical SMILES: CCC(=O)N1Cc2[nH]c3c(c2CC1C(=O)OC)cccc3
• InChI: InChI=1S/C16H18N2O3/c1-3-15(19)18-9-13-11(8-14(18)16(20)21-2)10-6-4-5-7-12(10)17-13/h4-7,14,17H,3,8-9H2,1-2H3
• InChIKey: JOJUVDPSYOEOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-propanoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl 2-propanoyl-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164246346
• PubChem CID: 4203859

理论计算性质

• Acid pKa: 15.3581
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.736558
• LogD (pH = 7.4): 1.7365581
• Log P: 1.7365581
• 摩尔折射率: 78.3714 cm^3
• 极化性: 31.498486 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds