methyl 3-[({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)(oxolan-2-ylmethyl)sulfamoyl]thiophene-2-carboxylate

• ChemBase编号: 520821
• 分子式: C24H31NO8S2
• 平均质量: 525.63484
• 单一同位素质量: 525.14910896
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N(CC1OCCC1)Cc1cc(OCC2(COC2)C)c(cc1)OC
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N(Cc1ccc(c(c1)OCC1(C)COC1)OC)CC1CCCO1
• InChI: InChI=1S/C24H31NO8S2/c1-24(14-31-15-24)16-33-20-11-17(6-7-19(20)29-2)12-25(13-18-5-4-9-32-18)35(27,28)21-8-10-34-22(21)23(26)30-3/h6-8,10-11,18H,4-5,9,12-16H2,1-3H3
• InChIKey: BILJUJSXXKXTEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)(oxolan-2-ylmethyl)sulfamoyl]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)(oxolan-2-ylmethyl)sulfamoyl]thiophene-2-carboxylate
• 别名: methyl 3-{[{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}(tetrahydro-2-furanylmethyl)amino]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.993172
• LogD (pH = 7.4): 2.993172
• Log P: 2.993172
• 摩尔折射率: 130.8998 cm^3
• 极化性: 51.83022 Å^3
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.14
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 9