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

• ChemBase编号: 734880
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(noc1C)CCN(C(=O)c1cc(NCc2sc(cc2)C)ccc1)C
• Canonical SMILES: Cc1onc(n1)CCN(C(=O)c1cccc(c1)NCc1ccc(s1)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-13-7-8-17(26-13)12-20-16-6-4-5-15(11-16)19(24)23(3)10-9-18-21-14(2)25-22-18/h4-8,11,20H,9-10,12H2,1-3H3
• InChIKey: NFHPBVHJHVLAKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.249355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5036016
• LogD (pH = 7.4): 3.5044339
• Log P: 3.5044446
• 摩尔折射率: 105.5619 cm^3
• 极化性: 38.16721 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.78
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7