2-[(2-fluorophenyl)methyl]-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 636745
• 分子式: C24H18FN5O3
• 平均质量: 443.4298232
• 单一同位素质量: 443.13936768
• SMILES: n1c(noc1CN(C(=O)c1cc2oc(nc2cc1)Cc1c(F)cccc1)C)c1ccncc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C24H18FN5O3/c1-30(14-22-28-23(29-33-22)15-8-10-26-11-9-15)24(31)17-6-7-19-20(12-17)32-21(27-19)13-16-4-2-3-5-18(16)25/h2-12H,13-14H2,1H3
• InChIKey: ZUZATZRWBUPERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6993735
• LogD (pH = 7.4): 3.6999178
• Log P: 3.6999247
• 摩尔折射率: 128.7838 cm^3
• 极化性: 45.454693 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.68
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6