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

• ChemBase编号: 548472
• 分子式: C23H26N4O3S2
• 平均质量: 470.60754
• 单一同位素质量: 470.14463271
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2n(ccn2)C)C)cc(c1)c1ccccc1)N1CCSCC1
• Canonical SMILES: CN(C(=O)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C23H26N4O3S2/c1-25-9-8-24-22(25)17-26(2)23(28)20-14-19(18-6-4-3-5-7-18)15-21(16-20)32(29,30)27-10-12-31-13-11-27/h3-9,14-16H,10-13,17H2,1-2H3
• InChIKey: PXGDMSVAKUJNFB-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-phenyl-5-(thiomorpholine-4-sulfonyl)benzamide
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenyl-5-(thiomorpholine-4-sulfonyl)benzamide
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(4-thiomorpholinylsulfonyl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.687127
• LogD (pH = 7.4): 2.21818
• Log P: 2.2358508
• 摩尔折射率: 129.1685 cm^3
• 极化性: 50.924522 Å^3
• 极化表面积: 75.51 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: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.7
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5