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

• ChemBase编号: 364043
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1c(oc(n1)CCC(=O)N(CCC1OCCCC1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-28(17-16-22-9-5-6-18-30-22)24(29)15-14-23-26-27-25(31-23)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-4,7-8,10-13,22H,5-6,9,14-18H2,1H3
• InChIKey: CSPVJJJSBBCBQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1381354
• LogD (pH = 7.4): 3.1381357
• Log P: 3.1381357
• 摩尔折射率: 131.8921 cm^3
• 极化性: 48.103966 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.87
• LOG S: -5.76
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8