N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 384274
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C)C
• InChI: InChI=1S/C18H20FN3O2/c1-11(2)6-14-9-17(24-21-14)18(23)22(3)10-15-8-12-7-13(19)4-5-16(12)20-15/h4-5,7-9,11,20H,6,10H2,1-3H3
• InChIKey: IZSWJMCCGBFXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-3-isobutyl-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.722299
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.005216
• LogD (pH = 7.4): 3.0052166
• Log P: 3.0052166
• 摩尔折射率: 90.4103 cm^3
• 极化性: 34.575348 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 1.8
• LOG S: -3.13
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5