3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 399976
• 分子式: C19H16F3N3O4
• 平均质量: 407.3432496
• 单一同位素质量: 407.10929067
• SMILES: C(NC(=O)C1ON=C(C1)Cc1cc2c(OCO2)cc1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C19H16F3N3O4/c20-19(21,22)17(13-3-1-2-6-23-13)24-18(26)16-9-12(25-29-16)7-11-4-5-14-15(8-11)28-10-27-14/h1-6,8,16-17H,7,9-10H2,(H,24,26)
• InChIKey: QEIWYDUSKKRRLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 8.644152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.742715
• LogD (pH = 7.4): 2.7302544
• Log P: 2.7516334
• 摩尔折射率: 92.8056 cm^3
• 极化性: 35.70297 Å^3
• 极化表面积: 82.04 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: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.95
• 极化表面积: 82.04 Å^2
• 可自由旋转的化学键: 5