2,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzene-1-sulfonamide

• ChemBase编号: 488371
• 分子式: C27H31N3O6S
• 平均质量: 525.61654
• 单一同位素质量: 525.19335673
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1)OC
• InChI: InChI=1S/C27H31N3O6S/c1-34-23-13-14-25(35-2)26(17-23)37(32,33)30(24-8-4-6-16-29-27(24)31)18-20-9-11-22(12-10-20)36-19-21-7-3-5-15-28-21/h3,5,7,9-15,17,24H,4,6,8,16,18-19H2,1-2H3,(H,29,31)/t24-/m0/s1
• InChIKey: MBWAMECJFHMPNT-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 2,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzenesulfonamide
• 别名: 2,5-dimethoxy-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 13.335836
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8155253
• LogD (pH = 7.4): 2.8232992
• Log P: 2.8233998
• 摩尔折射率: 138.6358 cm^3
• 极化性: 54.83679 Å^3
• 极化表面积: 107.06 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: 3.27
• LOG S: -3.51
• 极化表面积: 107.06 Å^2
• 可自由旋转的化学键: 7