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

• ChemBase编号: 328441
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(nnc(o1)CCC(=O)NCc1sc(cc1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nnc(o1)CCC(=O)NCc1ccc(s1)C)c1ccccc1
• InChI: InChI=1S/C19H21N3O3S/c1-13-8-9-15(26-13)12-20-16(23)10-11-17-21-22-19(25-17)18(24-2)14-6-4-3-5-7-14/h3-9,18H,10-12H2,1-2H3,(H,20,23)
• InChIKey: AUOIZJRECSGSOE-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-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.753637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4879344
• LogD (pH = 7.4): 2.4879344
• Log P: 2.4879344
• 摩尔折射率: 100.8473 cm^3
• 极化性: 38.010376 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 0.62
• LOG S: -5.04
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7