2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 465710
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NC(C(F)(F)F)C)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)CCN1Cc2c(C1=O)cccc2C(=O)NC(C(F)(F)F)C
• InChI: InChI=1S/C18H19F3N4O2/c1-11(18(19,20)21)23-16(26)13-4-3-5-14-15(13)9-25(17(14)27)7-6-12-8-24(2)10-22-12/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,23,26)
• InChIKey: WUTRAIZHJKPOJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: 2-[2-(1-methylimidazol-4-yl)ethyl]-1-oxo-N-(1,1,1-trifluoropropan-2-yl)-3H-isoindole-4-carboxamide
• 别名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-(2,2,2-trifluoro-1-methylethyl)isoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8949169
• LogD (pH = 7.4): 1.5789976
• Log P: 1.616617
• 摩尔折射率: 93.9697 cm^3
• 极化性: 33.864132 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.53
• LOG S: -2.43
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6