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

• ChemBase编号: 431140
• 分子式: C24H30FNO6S
• 平均质量: 479.5615032
• 单一同位素质量: 479.17778691
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCC2(COC2)C)c(cc1)OC)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(S(=O)(=O)c1cccc(c1)F)CC1CCCO1
• InChI: InChI=1S/C24H30FNO6S/c1-24(15-30-16-24)17-32-23-11-18(8-9-22(23)29-2)13-26(14-20-6-4-10-31-20)33(27,28)21-7-3-5-19(25)12-21/h3,5,7-9,11-12,20H,4,6,10,13-17H2,1-2H3
• InChIKey: XUAVZYJXJSRTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-fluoro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: 3-fluoro-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): 3.2195156
• LogD (pH = 7.4): 3.2195156
• Log P: 3.2195156
• 摩尔折射率: 122.201 cm^3
• 极化性: 48.30423 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: 3.21
• LOG S: -3.29
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 8