methyl 2-{[(3S)-2-oxoazepan-3-yl]({[4-(pyridin-2-ylmethoxy)phenyl]methyl})sulfamoyl}benzoate

• ChemBase编号: 528426
• 分子式: C27H29N3O6S
• 平均质量: 523.60066
• 单一同位素质量: 523.17770666
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C27H29N3O6S/c1-35-27(32)23-9-2-3-11-25(23)37(33,34)30(24-10-5-7-17-29-26(24)31)18-20-12-14-22(15-13-20)36-19-21-8-4-6-16-28-21/h2-4,6,8-9,11-16,24H,5,7,10,17-19H2,1H3,(H,29,31)/t24-/m0/s1
• InChIKey: BJVYZHGPBBFERO-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3S)-2-oxoazepan-3-yl]({[4-(pyridin-2-ylmethoxy)phenyl]methyl})sulfamoyl}benzoate
• IUPAC传统名: methyl 2-{[(3S)-2-oxoazepan-3-yl]({[4-(pyridin-2-ylmethoxy)phenyl]methyl})sulfamoyl}benzoate
• 别名: methyl 2-({[(3S)-2-oxo-3-azepanyl][4-(2-pyridinylmethoxy)benzyl]amino}sulfonyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.300553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1343448
• LogD (pH = 7.4): 3.1421187
• Log P: 3.1422193
• 摩尔折射率: 137.7347 cm^3
• 极化性: 54.226933 Å^3
• 极化表面积: 114.9 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: 8
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.21
• 极化表面积: 114.9 Å^2
• 可自由旋转的化学键: 8