4-methyl-2-(2-oxo-2-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 480922
• 分子式: C28H28F3N5O3
• 平均质量: 539.5488296
• 单一同位素质量: 539.21442444
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cn3nc(c4c(c3=O)cccc4)C)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C28H28F3N5O3/c1-17-20-5-2-3-6-21(20)27(38)35(33-17)16-25(37)34-12-10-19(11-13-34)36-23-9-8-18(28(29,30)31)15-22(23)32-26(36)24-7-4-14-39-24/h2-3,5-6,8-9,15,19,24H,4,7,10-14,16H2,1H3
• InChIKey: NVYWMXBAGBQBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(2-oxo-2-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-(2-oxo-2-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethyl)phthalazin-1-one
• 别名: 4-methyl-2-(2-oxo-2-{4-[2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-piperidinyl}ethyl)-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.613464
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.916627
• LogD (pH = 7.4): 2.9411428
• Log P: 2.9414651
• 摩尔折射率: 138.0755 cm^3
• 极化性: 52.469353 Å^3
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -7.43
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4