2,5-dimethoxy-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 328037
• 分子式: C26H35NO8S
• 平均质量: 521.623
• 单一同位素质量: 521.20833809
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N(CC1OCCC1)Cc1cc(OCC2(COC2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(S(=O)(=O)c1cc(OC)ccc1OC)CC1CCCO1
• InChI: InChI=1S/C26H35NO8S/c1-26(16-33-17-26)18-35-24-12-19(7-9-22(24)31-3)14-27(15-21-6-5-11-34-21)36(28,29)25-13-20(30-2)8-10-23(25)32-4/h7-10,12-13,21H,5-6,11,14-18H2,1-4H3
• InChIKey: WQKNPISWEGKMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethoxy-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 2,5-dimethoxy-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: 2,5-dimethoxy-N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.761471
• LogD (pH = 7.4): 2.761471
• Log P: 2.761471
• 摩尔折射率: 134.911 cm^3
• 极化性: 53.669853 Å^3
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.01
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 8