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

• ChemBase编号: 599433
• 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)N(Cc1cscc1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C19H21N3O3S/c1-22(12-14-10-11-26-13-14)17(23)9-8-16-20-21-19(25-16)18(24-2)15-6-4-3-5-7-15/h3-7,10-11,13,18H,8-9,12H2,1-2H3
• InChIKey: RCCDMVBMGZBROT-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-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9333102
• LogD (pH = 7.4): 1.9333102
• Log P: 1.9333102
• 摩尔折射率: 100.9036 cm^3
• 极化性: 38.08574 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: 0.14
• LOG S: -4.0
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7