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

• ChemBase编号: 374174
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1nc(oc1CCC(=O)N(CCC1OCCCC1)C)CCCCc1ccccc1
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-26(17-16-20-12-7-8-18-28-20)23(27)15-14-22-25-24-21(29-22)13-6-5-11-19-9-3-2-4-10-19/h2-4,9-10,20H,5-8,11-18H2,1H3
• InChIKey: PIBTVILFZPGVNC-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-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(oxan-2-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-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): 2.7572503
• LogD (pH = 7.4): 2.7572505
• Log P: 2.7572505
• 摩尔折射率: 114.6199 cm^3
• 极化性: 43.673935 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -5.26
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 11