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

• ChemBase编号: 782646
• 分子式: C22H26N4O4S2
• 平均质量: 474.59624
• 单一同位素质量: 474.13954733
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2n(ccn2)C)C)cc(c2sc(cc2)C)c1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C22H26N4O4S2/c1-16-4-5-20(31-16)17-12-18(22(27)25(3)15-21-23-6-7-24(21)2)14-19(13-17)32(28,29)26-8-10-30-11-9-26/h4-7,12-14H,8-11,15H2,1-3H3
• InChIKey: POZJJIWAABKFFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5304767
• LogD (pH = 7.4): 2.0615296
• Log P: 2.0792005
• 摩尔折射率: 124.8291 cm^3
• 极化性: 49.00772 Å^3
• 极化表面积: 84.74 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: 7
• 质子供体: 0
• Log P: 2.17
• LOG S: -4.21
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5