N,N-diethyl-3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide

• ChemBase编号: 550217
• 分子式: C20H26N2O4S2
• 平均质量: 422.56144
• 单一同位素质量: 422.13339932
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)CC)cc(c2sc(cc2)C)c1)N1CCOCC1
• Canonical SMILES: CCN(C(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1ccc(s1)C)CC
• InChI: InChI=1S/C20H26N2O4S2/c1-4-21(5-2)20(23)17-12-16(19-7-6-15(3)27-19)13-18(14-17)28(24,25)22-8-10-26-11-9-22/h6-7,12-14H,4-5,8-11H2,1-3H3
• InChIKey: LLWRUTZOBUWUNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8899708
• LogD (pH = 7.4): 2.8899708
• Log P: 2.8899708
• 摩尔折射率: 112.5352 cm^3
• 极化性: 44.50515 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.15
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3