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

• ChemBase编号: 563349
• 分子式: C20H22N4O5S2
• 平均质量: 462.54248
• 单一同位素质量: 462.10316182
• SMILES: S(=O)(=O)(c1cc(c2sc(cc2)C)cc(C(=O)NCc2nonc2C)c1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)NCc1nonc1C
• InChI: InChI=1S/C20H22N4O5S2/c1-13-3-4-19(30-13)15-9-16(20(25)21-12-18-14(2)22-29-23-18)11-17(10-15)31(26,27)24-5-7-28-8-6-24/h3-4,9-11H,5-8,12H2,1-2H3,(H,21,25)
• InChIKey: PBGHOEJHKVDKRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4788392
• LogD (pH = 7.4): 1.478839
• Log P: 1.4788393
• 摩尔折射率: 117.1938 cm^3
• 极化性: 45.535633 Å^3
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.0
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 5