N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 721181
• 分子式: C18H16F2N2O3
• 平均质量: 346.3280464
• 单一同位素质量: 346.11289882
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)c1cc(=O)cc(o1)C)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(CCNC(=O)c1oc(C)cc(=O)c1)c([nH]2)C
• InChI: InChI=1S/C18H16F2N2O3/c1-9-5-12(23)8-16(25-9)18(24)21-4-3-13-10(2)22-17-14(13)6-11(19)7-15(17)20/h5-8,22H,3-4H2,1-2H3,(H,21,24)
• InChIKey: CGLIQZAARQBSQQ-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]-6-methyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-6-methyl-4-oxopyran-2-carboxamide
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.584553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4344738
• LogD (pH = 7.4): 2.4344735
• Log P: 2.4344738
• 摩尔折射率: 91.8154 cm^3
• 极化性: 34.00208 Å^3
• 极化表面积: 71.19 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: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.22
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 4