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

• ChemBase编号: 560603
• 分子式: C16H17N3O2S2
• 平均质量: 347.45508
• 单一同位素质量: 347.0762188
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1cscc1)C)c1sc(cc1)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C16H17N3O2S2/c1-11-3-4-13(23-11)16-18-17-14(21-16)5-6-15(20)19(2)9-12-7-8-22-10-12/h3-4,7-8,10H,5-6,9H2,1-2H3
• InChIKey: OQDBSQOFAWEXEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4957166
• LogD (pH = 7.4): 2.4957168
• Log P: 2.4957168
• 摩尔折射率: 102.6994 cm^3
• 极化性: 34.85981 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -4.63
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6