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

• ChemBase编号: 316474
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N(C1CCOCC1)C
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C24H27N3O3/c1-27(21-13-15-29-16-14-21)24(28)12-11-22-25-26-23(30-22)17-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10,21H,11-17H2,1H3
• InChIKey: KRXKGDODYXHRJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1088383
• LogD (pH = 7.4): 2.1088386
• Log P: 2.1088386
• 摩尔折射率: 116.7075 cm^3
• 极化性: 45.477097 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -4.58
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7