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

• ChemBase编号: 492271
• 分子式: C24H29ClFNO6S
• 平均质量: 514.0065632
• 单一同位素质量: 513.13881455
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCC2(COC2)C)c(cc1)OC)c1cc(c(cc1)F)Cl
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(S(=O)(=O)c1ccc(c(c1)Cl)F)CC1CCCO1
• InChI: InChI=1S/C24H29ClFNO6S/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)19-6-7-21(26)20(25)11-19/h5-8,10-11,18H,3-4,9,12-16H2,1-2H3
• InChIKey: KGTWNRKBXWLZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-chloro-4-fluoro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: 3-chloro-4-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): 3.8235602
• LogD (pH = 7.4): 3.8235602
• Log P: 3.8235602
• 摩尔折射率: 127.0058 cm^3
• 极化性: 50.255917 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.93
• LOG S: -3.94
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 8