8-methoxy-N-(4-methoxyphenyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide

• ChemBase编号: 191646
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)Nc1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C20H21N3O3/c1-25-14-5-3-13(4-6-14)21-20(24)23-10-9-19-17(12-23)16-11-15(26-2)7-8-18(16)22-19/h3-8,11,22H,9-10,12H2,1-2H3,(H,21,24)
• InChIKey: JYYAHPHZNQIOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-(4-methoxyphenyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide
• IUPAC传统名: 8-methoxy-N-(4-methoxyphenyl)-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide

登记号

• PubChem SID: 164247556
• PubChem CID: 3347133

理论计算性质

• Acid pKa: 13.998904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5638435
• LogD (pH = 7.4): 2.5638435
• Log P: 2.5638435
• 摩尔折射率: 101.3141 cm^3
• 极化性: 39.122116 Å^3
• 极化表面积: 66.59 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

• 分类: Derivatives & analogs of Natural Compounds