N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(hydroxymethyl)furan-2-carboxamide

• ChemBase编号: 419883
• 分子式: C17H16F2N2O3
• 平均质量: 334.3173464
• 单一同位素质量: 334.11289882
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)c1oc(cc1)CO)cc(cc2F)F
• Canonical SMILES: OCc1ccc(o1)C(=O)NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C17H16F2N2O3/c1-9-12(13-6-10(18)7-14(19)16(13)21-9)4-5-20-17(23)15-3-2-11(8-22)24-15/h2-3,6-7,21-22H,4-5,8H2,1H3,(H,20,23)
• InChIKey: AEZRINGIUMYUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(hydroxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(hydroxymethyl)furan-2-carboxamide
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(hydroxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.422452
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.8573217
• LogD (pH = 7.4): 1.8573213
• Log P: 1.8573217
• 摩尔折射率: 85.154 cm^3
• 极化性: 32.138393 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.97
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5