N-[2-(dimethylamino)ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 388457
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n1c(noc1C)c1cc(C(=O)N(Cc2sc(cc2)C)CCN(C)C)ccc1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)c1noc(n1)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C20H24N4O2S/c1-14-8-9-18(27-14)13-24(11-10-23(3)4)20(25)17-7-5-6-16(12-17)19-21-15(2)26-22-19/h5-9,12H,10-11,13H2,1-4H3
• InChIKey: LLTCDFQSFVHGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0353768
• LogD (pH = 7.4): 2.8182046
• Log P: 3.917035
• 摩尔折射率: 119.9756 cm^3
• 极化性: 41.053062 Å^3
• 极化表面积: 62.47 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: 3.47
• LOG S: -4.97
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7