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

• ChemBase编号: 485656
• 分子式: C21H24N4O5S2
• 平均质量: 476.56906
• 单一同位素质量: 476.11881189
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nonc2C)C)cc(c2sc(cc2)C)c1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C21H24N4O5S2/c1-14-4-5-20(31-14)16-10-17(21(26)24(3)13-19-15(2)22-30-23-19)12-18(11-16)32(27,28)25-6-8-29-9-7-25/h4-5,10-12H,6-9,13H2,1-3H3
• InChIKey: FUXUWPVAXFPOGU-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7025154
• LogD (pH = 7.4): 1.7025154
• Log P: 1.7025154
• 摩尔折射率: 122.0905 cm^3
• 极化性: 47.365574 Å^3
• 极化表面积: 105.84 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: 0
• Log P: 2.8
• LOG S: -3.28
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5