N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 322339
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CCN1OCCC1)F
• Canonical SMILES: O=C(NCc1cc(F)cc2c1[nH]c(c2C)C)CCN1CCCO1
• InChI: InChI=1S/C17H22FN3O2/c1-11-12(2)20-17-13(8-14(18)9-15(11)17)10-19-16(22)4-6-21-5-3-7-23-21/h8-9,20H,3-7,10H2,1-2H3,(H,19,22)
• InChIKey: IOLYUIGDIRUCIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.077745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5021157
• LogD (pH = 7.4): 1.502316
• Log P: 1.5023185
• 摩尔折射率: 87.446 cm^3
• 极化性: 34.294365 Å^3
• 极化表面积: 57.36 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: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.1
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5