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

• ChemBase编号: 322535
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: n1c(oc(n1)CCC(=O)N(Cc1c(ccs1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1sccc1C)C)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-13-10-11-24-15(13)12-21(2)17(22)9-8-16-19-20-18(23-16)14-6-4-3-5-7-14/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: QNLFLBJRDBALIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-3-(5-phenyl-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): 2.7185686
• LogD (pH = 7.4): 2.7185686
• Log P: 2.7185686
• 摩尔折射率: 105.5785 cm^3
• 极化性: 36.138145 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: 1.56
• LOG S: -4.3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6