3-(5-methyl-1H-indol-1-yl)-N-(1-methyl-1H-indol-4-yl)propanamide

• ChemBase编号: 225626
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: c12ccn(c1cccc2NC(=O)CCn1c2c(cc1)cc(cc2)C)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)CCn1ccc2c1ccc(c2)C
• InChI: InChI=1S/C21H21N3O/c1-15-6-7-19-16(14-15)8-12-24(19)13-10-21(25)22-18-4-3-5-20-17(18)9-11-23(20)2/h3-9,11-12,14H,10,13H2,1-2H3,(H,22,25)
• InChIKey: UMNBTGJGQOXJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-indol-1-yl)-N-(1-methyl-1H-indol-4-yl)propanamide
• IUPAC传统名: 3-(5-methylindol-1-yl)-N-(1-methylindol-4-yl)propanamide

登记号

• PubChem SID: 164281536
• PubChem CID: 71753407

理论计算性质

• Acid pKa: 13.199338
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.2808414
• LogD (pH = 7.4): 4.2808404
• Log P: 4.2808414
• 摩尔折射率: 102.1269 cm^3
• 极化性: 40.688446 Å^3
• 极化表面积: 38.96 Å^2
• 可自由旋转的化学键: 4
• 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