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

• ChemBase编号: 495950
• 分子式: C25H30F3NO6S
• 平均质量: 529.5690096
• 单一同位素质量: 529.17459335
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCC2(COC2)C)c(cc1)OC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(S(=O)(=O)c1cccc(c1)C(F)(F)F)CC1CCCO1
• InChI: InChI=1S/C25H30F3NO6S/c1-24(15-33-16-24)17-35-23-11-18(8-9-22(23)32-2)13-29(14-20-6-4-10-34-20)36(30,31)21-7-3-5-19(12-21)25(26,27)28/h3,5,7-9,11-12,20H,4,6,10,13-17H2,1-2H3
• InChIKey: XBAWGICONNSZFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.954662
• LogD (pH = 7.4): 3.954662
• Log P: 3.954662
• 摩尔折射率: 127.9583 cm^3
• 极化性: 49.728317 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.18
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 8