N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 509420
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCn1c(=O)cccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCn1ccccc1=O
• InChI: InChI=1S/C20H23N3O2/c1-3-17-14(2)16-12-15(7-8-18(16)22-17)13-21-19(24)9-11-23-10-5-4-6-20(23)25/h4-8,10,12,22H,3,9,11,13H2,1-2H3,(H,21,24)
• InChIKey: NLKIRIUASFORLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(2-oxopyridin-1-yl)propanamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.825302
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4310076
• LogD (pH = 7.4): 2.4310076
• Log P: 2.4310076
• 摩尔折射率: 100.8589 cm^3
• 极化性: 38.683777 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.39
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 6