3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 417860
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1c(ccs1)C)C)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C20H23N3O3S/c1-14-11-12-27-16(14)13-23(2)18(24)10-9-17-21-22-20(26-17)19(25-3)15-7-5-4-6-8-15/h4-8,11-12,19H,9-10,13H2,1-3H3
• InChIKey: APKUBFMKCRAENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[(3-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.579171
• LogD (pH = 7.4): 2.579171
• Log P: 2.579171
• 摩尔折射率: 105.7289 cm^3
• 极化性: 39.841602 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: 0.59
• LOG S: -4.19
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7