methyl 3-[cyclopropyl({[3-(oxolan-3-ylmethoxy)phenyl]methyl})sulfamoyl]thiophene-2-carboxylate

• ChemBase编号: 368171
• 分子式: C21H25NO6S2
• 平均质量: 451.5563
• 单一同位素质量: 451.11232953
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N(C1CC1)Cc1cc(OCC2COCC2)ccc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N(C1CC1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C21H25NO6S2/c1-26-21(23)20-19(8-10-29-20)30(24,25)22(17-5-6-17)12-15-3-2-4-18(11-15)28-14-16-7-9-27-13-16/h2-4,8,10-11,16-17H,5-7,9,12-14H2,1H3
• InChIKey: ZFOVAIWHLOEVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[cyclopropyl({[3-(oxolan-3-ylmethoxy)phenyl]methyl})sulfamoyl]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[cyclopropyl({[3-(oxolan-3-ylmethoxy)phenyl]methyl})sulfamoyl]thiophene-2-carboxylate
• 别名: methyl 3-({cyclopropyl[3-(tetrahydro-3-furanylmethoxy)benzyl]amino}sulfonyl)-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9941285
• LogD (pH = 7.4): 2.9941285
• Log P: 2.9941285
• 摩尔折射率: 113.8052 cm^3
• 极化性: 44.888885 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.06
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 8