N-[2-(1H-indol-1-yl)ethyl]-N,3-dimethylfuran-2-carboxamide

• ChemBase编号: 366978
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)c(cco1)C
• Canonical SMILES: CN(C(=O)c1occc1C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C17H18N2O2/c1-13-8-12-21-16(13)17(20)18(2)10-11-19-9-7-14-5-3-4-6-15(14)19/h3-9,12H,10-11H2,1-2H3
• InChIKey: WDDXNPOTDVVSKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N,3-dimethylfuran-2-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N,3-dimethylfuran-2-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N,3-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9690652
• LogD (pH = 7.4): 2.9690652
• Log P: 2.9690652
• 摩尔折射率: 82.4341 cm^3
• 极化性: 32.121513 Å^3
• 极化表面积: 38.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.11
• 极化表面积: 38.38 Å^2
• 可自由旋转的化学键: 4