3-methyl-N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 667086
• 分子式: C18H20F3N5O3
• 平均质量: 411.3783096
• 单一同位素质量: 411.15182419
• SMILES: c1(c2c(n(n1)CC(F)(F)F)cccc2N1CCOCC1)NC(=O)C1ON=C(C1)C
• Canonical SMILES: O=C(C1ON=C(C1)C)Nc1nn(c2c1c(ccc2)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C18H20F3N5O3/c1-11-9-14(29-24-11)17(27)22-16-15-12(25-5-7-28-8-6-25)3-2-4-13(15)26(23-16)10-18(19,20)21/h2-4,14H,5-10H2,1H3,(H,22,23,27)
• InChIKey: FHBUHBOWLVLVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-methyl-N-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.849128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4404573
• LogD (pH = 7.4): 2.4419696
• Log P: 2.4421387
• 摩尔折射率: 111.2441 cm^3
• 极化性: 37.167175 Å^3
• 极化表面积: 80.98 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.1
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5