N-methyl-3-{[(5-methylthiophen-2-yl)methyl]amino}-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

• ChemBase编号: 494875
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n1c(onc1CCC)CN(C(=O)c1cc(NCc2sc(cc2)C)ccc1)C
• Canonical SMILES: CCCc1noc(n1)CN(C(=O)c1cccc(c1)NCc1ccc(s1)C)C
• InChI: InChI=1S/C20H24N4O2S/c1-4-6-18-22-19(26-23-18)13-24(3)20(25)15-7-5-8-16(11-15)21-12-17-10-9-14(2)27-17/h5,7-11,21H,4,6,12-13H2,1-3H3
• InChIKey: XXSXRWLNGMLZLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.246511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.382034
• LogD (pH = 7.4): 4.3828626
• Log P: 4.3828735
• 摩尔折射率: 110.0904 cm^3
• 极化性: 40.00083 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.86
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8