N-methyl-N-[(4-phenoxyphenyl)methyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 674485
• 分子式: C23H21N3O3S
• 平均质量: 419.49614
• 单一同位素质量: 419.13036255
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C)c1cscc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C23H21N3O3S/c1-26(15-17-7-9-20(10-8-17)28-19-5-3-2-4-6-19)22(27)12-11-21-24-25-23(29-21)18-13-14-30-16-18/h2-10,13-14,16H,11-12,15H2,1H3
• InChIKey: VYYALAYTWQZTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-phenoxyphenyl)methyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-methyl-N-[(4-phenoxyphenyl)methyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-methyl-N-(4-phenoxybenzyl)-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.572995
• LogD (pH = 7.4): 3.572995
• Log P: 3.572995
• 摩尔折射率: 126.994 cm^3
• 极化性: 44.72311 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: 3.27
• LOG S: -5.72
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8