4-fluoro-N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide

• ChemBase编号: 562485
• 分子式: C26H30FN3O5S2
• 平均质量: 547.6619032
• 单一同位素质量: 547.1610913
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1ccc(cc1)F
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(S(=O)(=O)c1ccc(cc1)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H30FN3O5S2/c1-18-25(36-17-29-18)12-14-35-23-11-6-19(15-24(23)34-2)16-30(22-5-3-4-13-28-26(22)31)37(32,33)21-9-7-20(27)8-10-21/h6-11,15,17,22H,3-5,12-14,16H2,1-2H3,(H,28,31)/t22-/m0/s1
• InChIKey: IEMOGTYGWZFKSO-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.815797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.469982
• LogD (pH = 7.4): 3.4712198
• Log P: 3.4712372
• 摩尔折射率: 139.5175 cm^3
• 极化性: 54.252876 Å^3
• 极化表面积: 97.83 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: 7
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.87
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8