N-(4-carbamoylphenyl)-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 223522
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c12n(ccc2ccc(C(=O)Nc2ccc(C(=O)N)cc2)c1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H15N3O2/c1-20-9-8-11-2-3-13(10-15(11)20)17(22)19-14-6-4-12(5-7-14)16(18)21/h2-10H,1H3,(H2,18,21)(H,19,22)
• InChIKey: CFADCGWACHVFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamoylphenyl)-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-(4-carbamoylphenyl)-1-methylindole-6-carboxamide

登记号

• PubChem SID: 164279432
• PubChem CID: 49652289

理论计算性质

• Acid pKa: 11.329943
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2382083
• LogD (pH = 7.4): 2.2381606
• Log P: 2.238209
• 摩尔折射率: 86.6531 cm^3
• 极化性: 32.737446 Å^3
• 极化表面积: 77.12 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