3-(1-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 227717
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NCc1cnccc1)C
• Canonical SMILES: O=C(CCc1cn(c2c1cccc2)C)NCc1cccnc1
• InChI: InChI=1S/C18H19N3O/c1-21-13-15(16-6-2-3-7-17(16)21)8-9-18(22)20-12-14-5-4-10-19-11-14/h2-7,10-11,13H,8-9,12H2,1H3,(H,20,22)
• InChIKey: NCTJWQNFTJJAKY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283627
• PubChem CID: 25069411

理论计算性质

• Acid pKa: 15.595113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2289956
• LogD (pH = 7.4): 2.3005211
• Log P: 2.301535
• 摩尔折射率: 87.1244 cm^3
• 极化性: 34.59384 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 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