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

• ChemBase编号: 678056
• 分子式: C28H33ClN2O6S2
• 平均质量: 593.15442
• 单一同位素质量: 592.14685647
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1c(c(Cl)ccc1)C
• Canonical SMILES: COc1cc(cc(c1OCCc1cscc1)OC)CN(S(=O)(=O)c1cccc(c1C)Cl)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H33ClN2O6S2/c1-19-22(29)7-6-9-26(19)39(33,34)31(23-8-4-5-12-30-28(23)32)17-21-15-24(35-2)27(25(16-21)36-3)37-13-10-20-11-14-38-18-20/h6-7,9,11,14-16,18,23H,4-5,8,10,12-13,17H2,1-3H3,(H,30,32)/t23-/m0/s1
• InChIKey: QERVDUWHTCADFU-QHCPKHFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.87083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.1461697
• LogD (pH = 7.4): 5.146168
• Log P: 5.1461697
• 摩尔折射率: 153.0217 cm^3
• 极化性: 59.835526 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.59
• LOG S: -5.02
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8