N-(oxan-4-ylmethyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 381170
• 分子式: C19H22F3N3O3
• 平均质量: 397.3914896
• 单一同位素质量: 397.16132624
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCC1CCOCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCC1CCOCC1
• InChI: InChI=1S/C19H22F3N3O3/c20-19(21,22)15-3-1-2-14(10-15)11-18-25-24-17(28-18)5-4-16(26)23-12-13-6-8-27-9-7-13/h1-3,10,13H,4-9,11-12H2,(H,23,26)
• InChIKey: ZOWXGCPAQJVHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-(oxan-4-ylmethyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-(tetrahydro-2H-pyran-4-ylmethyl)-3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.965357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5763862
• LogD (pH = 7.4): 1.5763863
• Log P: 1.5763863
• 摩尔折射率: 97.4663 cm^3
• 极化性: 35.747677 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -5.13
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7