2-(oxolan-2-yl)-1-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 485453
• 分子式: C28H26F3N3O4
• 平均质量: 525.5189496
• 单一同位素质量: 525.18754099
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3oc(cc3)Oc3ccccc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C28H26F3N3O4/c29-28(30,31)18-8-9-22-21(17-18)32-26(23-7-4-16-36-23)34(22)19-12-14-33(15-13-19)27(35)24-10-11-25(38-24)37-20-5-2-1-3-6-20/h1-3,5-6,8-11,17,19,23H,4,7,12-16H2
• InChIKey: VDDYDIJXRBAUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-yl)-1-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(oxolan-2-yl)-1-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-[1-(5-phenoxy-2-furoyl)-4-piperidinyl]-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6605873
• LogD (pH = 7.4): 4.685103
• Log P: 4.6854253
• 摩尔折射率: 132.2971 cm^3
• 极化性: 51.10089 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.22
• LOG S: -7.61
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5