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

• ChemBase编号: 538510
• 分子式: C17H15N5O2S2
• 平均质量: 385.4633
• 单一同位素质量: 385.06671675
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1cc2c(nsn2)cc1)C)c1cscc1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C17H15N5O2S2/c1-22(9-11-2-3-13-14(8-11)21-26-20-13)16(23)5-4-15-18-19-17(24-15)12-6-7-25-10-12/h2-3,6-8,10H,4-5,9H2,1H3
• InChIKey: PQXBEPJGXWFFRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2163367
• LogD (pH = 7.4): 2.216337
• Log P: 2.216337
• 摩尔折射率: 111.2356 cm^3
• 极化性: 38.892696 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -4.04
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6