2-chloro-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: 601690
• 分子式: C26H30ClN3O5S2
• 平均质量: 564.1165
• 单一同位素质量: 563.13154076
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1c(Cl)cccc1
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(S(=O)(=O)c1ccccc1Cl)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H30ClN3O5S2/c1-18-24(36-17-29-18)12-14-35-22-11-10-19(15-23(22)34-2)16-30(21-8-5-6-13-28-26(21)31)37(32,33)25-9-4-3-7-20(25)27/h3-4,7,9-11,15,17,21H,5-6,8,12-14,16H2,1-2H3,(H,28,31)/t21-/m0/s1
• InChIKey: IZXNUVMCJVTUGT-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-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: 2-chloro-N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• 别名: 2-chloro-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: 12.82773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9313247
• LogD (pH = 7.4): 3.9325626
• Log P: 3.9325798
• 摩尔折射率: 144.1059 cm^3
• 极化性: 56.46906 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: 4.31
• LOG S: -4.59
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8