N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-4-sulfamoylbenzamide

• ChemBase编号: 358801
• 分子式: C25H28N2O5S2
• 平均质量: 500.63022
• 单一同位素质量: 500.14396401
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2cc(OCc3sccc3)c(cc2)OC)C2CCCC2)cc1)N
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1ccc(cc1)S(=O)(=O)N)C1CCCC1
• InChI: InChI=1S/C25H28N2O5S2/c1-31-23-13-8-18(15-24(23)32-17-21-7-4-14-33-21)16-27(20-5-2-3-6-20)25(28)19-9-11-22(12-10-19)34(26,29)30/h4,7-15,20H,2-3,5-6,16-17H2,1H3,(H2,26,29,30)
• InChIKey: PTDMZGODYZYLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-4-sulfamoylbenzamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.941345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.278442
• LogD (pH = 7.4): 4.2773514
• Log P: 4.2784557
• 摩尔折射率: 132.5424 cm^3
• 极化性: 51.65928 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.49
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 8