N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide

• ChemBase编号: 475457
• 分子式: C14H14FN3O3
• 平均质量: 291.2776632
• 单一同位素质量: 291.10191954
• SMILES: C1(NC(=O)OC1)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: O=C1OCC(N1)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C14H14FN3O3/c1-18(13(19)12-7-21-14(20)17-12)6-10-5-8-4-9(15)2-3-11(8)16-10/h2-5,12,16H,6-7H2,1H3,(H,17,20)
• InChIKey: WGTAOBSEISFBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.592631
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8574409
• LogD (pH = 7.4): 0.8574165
• Log P: 0.8574412
• 摩尔折射率: 72.2557 cm^3
• 极化性: 28.666658 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.87
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3