7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 489098
• 分子式: C26H28ClF3N4O3
• 平均质量: 536.9737296
• 单一同位素质量: 536.18020312
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C26H28ClF3N4O3/c1-16-19(12-33(2)32-16)14-34-5-7-36-25-18(13-34)8-17(9-23(25)37-15-21-4-3-6-35-21)24-22(27)10-20(11-31-24)26(28,29)30/h8-12,21H,3-7,13-15H2,1-2H3
• InChIKey: UQENLLDUCYYTLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.055334
• LogD (pH = 7.4): 4.318197
• Log P: 4.427364
• 摩尔折射率: 145.3061 cm^3
• 极化性: 51.914825 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.27
• LOG S: -6.33
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6