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

• ChemBase编号: 571611
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1cc(OC)ccc1)C)c1cscc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CCc1nnc(o1)c1cscc1)C
• InChI: InChI=1S/C18H19N3O3S/c1-21(11-13-4-3-5-15(10-13)23-2)17(22)7-6-16-19-20-18(24-16)14-8-9-25-12-14/h3-5,8-10,12H,6-7,11H2,1-2H3
• InChIKey: YTDXIJSAOPSYBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9150366
• LogD (pH = 7.4): 1.9150366
• Log P: 1.9150366
• 摩尔折射率: 107.2164 cm^3
• 极化性: 36.934517 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -3.85
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6