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

• ChemBase编号: 466665
• 分子式: C24H29F2NO6S
• 平均质量: 497.5519664
• 单一同位素质量: 497.16836509
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCC2(COC2)C)c(cc1)OC)c1cc(c(cc1)F)F
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(S(=O)(=O)c1ccc(c(c1)F)F)CC1CCCO1
• InChI: InChI=1S/C24H29F2NO6S/c1-24(14-31-15-24)16-33-23-10-17(5-8-22(23)30-2)12-27(13-18-4-3-9-32-18)34(28,29)19-6-7-20(25)21(26)11-19/h5-8,10-11,18H,3-4,9,12-16H2,1-2H3
• InChIKey: FMIKIOLHJXWINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-difluoro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3,4-difluoro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: 3,4-difluoro-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3622174
• LogD (pH = 7.4): 3.3622174
• Log P: 3.3622174
• 摩尔折射率: 122.4174 cm^3
• 极化性: 48.045464 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.62
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 8