1-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 771486
• 分子式: C22H25F3N4O4S
• 平均质量: 498.5185096
• 单一同位素质量: 498.15486096
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(n2c(nc3c2ccc(C(F)(F)F)c3)C2OCCC2)CC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1)C
• InChI: InChI=1S/C22H25F3N4O4S/c1-13-20(14(2)33-27-13)34(30,31)28-9-7-16(8-10-28)29-18-6-5-15(22(23,24)25)12-17(18)26-21(29)19-4-3-11-32-19/h5-6,12,16,19H,3-4,7-11H2,1-2H3
• InChIKey: NILHWGKRBNWXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-4-yl]-2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.461628
• LogD (pH = 7.4): 2.4861453
• Log P: 2.4864678
• 摩尔折射率: 118.6748 cm^3
• 极化性: 46.01485 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.45
• LOG S: -5.55
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 3