N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 716569
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: c1(nnc(o1)CCC(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1)c1cscc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1cscc1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C24H29N3O3S/c1-23(2)17-24(12-14-29-23,19-6-4-3-5-7-19)11-13-25-20(28)8-9-21-26-27-22(30-21)18-10-15-31-16-18/h3-7,10,15-16H,8-9,11-14,17H2,1-2H3,(H,25,28)
• InChIKey: KDRPUPHLFRBQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.455899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0439632
• LogD (pH = 7.4): 3.0439632
• Log P: 3.0439632
• 摩尔折射率: 132.8425 cm^3
• 极化性: 47.256287 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: 2.36
• LOG S: -6.23
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8