methyl 3-[({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)[(3S)-2-oxoazepan-3-yl]sulfamoyl]thiophene-2-carboxylate

• ChemBase编号: 496560
• 分子式: C27H31N3O7S2
• 平均质量: 573.68094
• 单一同位素质量: 573.16034235
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1ccccn1
• InChI: InChI=1S/C27H31N3O7S2/c1-35-23-17-19(9-10-22(23)37-15-11-20-7-3-5-13-28-20)18-30(21-8-4-6-14-29-26(21)31)39(33,34)24-12-16-38-25(24)27(32)36-2/h3,5,7,9-10,12-13,16-17,21H,4,6,8,11,14-15,18H2,1-2H3,(H,29,31)/t21-/m0/s1
• InChIKey: UMSRTGVYNWMEKY-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)[(3S)-2-oxoazepan-3-yl]sulfamoyl]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)[(3S)-2-oxoazepan-3-yl]sulfamoyl]thiophene-2-carboxylate
• 别名: methyl 3-({{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}[(3S)-2-oxo-3-azepanyl]amino}sulfonyl)-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 12.97028
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9464943
• LogD (pH = 7.4): 3.1314316
• Log P: 3.134442
• 摩尔折射率: 145.7872 cm^3
• 极化性: 57.284077 Å^3
• 极化表面积: 124.13 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: 1
• Log P: 3.32
• LOG S: -3.87
• 极化表面积: 124.13 Å^2
• 可自由旋转的化学键: 9