3,5-dimethyl-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 324063
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)NCC2Oc3c(cc(cc3)c3cnccc3)C2)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)NCC1Oc2c(C1)cc(cc2)c1cccnc1
• InChI: InChI=1S/C20H19N3O3/c1-12-19(13(2)26-23-12)20(24)22-11-17-9-16-8-14(5-6-18(16)25-17)15-4-3-7-21-10-15/h3-8,10,17H,9,11H2,1-2H3,(H,22,24)
• InChIKey: FZUCVDVTFMSXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-{[5-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.30837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8543319
• LogD (pH = 7.4): 1.9154441
• Log P: 1.9162972
• 摩尔折射率: 97.7276 cm^3
• 极化性: 37.781807 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.43
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4