N-cyclopropyl-2,4-difluoro-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)benzene-1-sulfonamide

• ChemBase编号: 339914
• 分子式: C20H23F2NO4S
• 平均质量: 411.4627264
• 单一同位素质量: 411.13158566
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N(C1CC1)Cc1cc(OC(COC)C)ccc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(S(=O)(=O)c1ccc(cc1F)F)C1CC1)C
• InChI: InChI=1S/C20H23F2NO4S/c1-14(13-26-2)27-18-5-3-4-15(10-18)12-23(17-7-8-17)28(24,25)20-9-6-16(21)11-19(20)22/h3-6,9-11,14,17H,7-8,12-13H2,1-2H3
• InChIKey: AJWMCOAFCUSAKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,4-difluoro-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)benzene-1-sulfonamide
• IUPAC传统名: N-cyclopropyl-2,4-difluoro-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)benzenesulfonamide
• 别名: N-cyclopropyl-2,4-difluoro-N-[3-(2-methoxy-1-methylethoxy)benzyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7139986
• LogD (pH = 7.4): 3.7139986
• Log P: 3.7139986
• 摩尔折射率: 102.1914 cm^3
• 极化性: 39.986485 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.67
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7