N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(N-methylmethanesulfonamido)propanamide

• ChemBase编号: 396831
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(N(CCC(=O)NCc1c2[nH]c(c(c2cc(c1)F)C)CC)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCN(S(=O)(=O)C)C)F
• InChI: InChI=1S/C17H24FN3O3S/c1-5-15-11(2)14-9-13(18)8-12(17(14)20-15)10-19-16(22)6-7-21(3)25(4,23)24/h8-9,20H,5-7,10H2,1-4H3,(H,19,22)
• InChIKey: RADDIUHSILMFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(N-methylmethanesulfonamido)propanamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(N-methylmethanesulfonamido)propanamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-[methyl(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 14.833395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2452743
• LogD (pH = 7.4): 1.2452743
• Log P: 1.2452743
• 摩尔折射率: 95.9936 cm^3
• 极化性: 38.14317 Å^3
• 极化表面积: 82.27 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: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 6