N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]oxolane-3-carboxamide

• ChemBase编号: 443135
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1c(noc1CN(C(=O)C1COCC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)C1COCC1
• InChI: InChI=1S/C15H17N3O3/c1-18(15(19)12-7-8-20-10-12)9-13-16-14(17-21-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
• InChIKey: OHJWJTRBEBMBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]oxolane-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]oxolane-3-carboxamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5903721
• LogD (pH = 7.4): 1.5903721
• Log P: 1.5903721
• 摩尔折射率: 88.2218 cm^3
• 极化性: 29.795078 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.23
• LOG S: -2.35
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4