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

• ChemBase编号: 362377
• 分子式: C26H22ClF3N4O2
• 平均质量: 514.9266896
• 单一同位素质量: 514.1383383
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1c1ccccc1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C26H22ClF3N4O2/c1-35-22-10-17(24-21(27)11-20(13-31-24)26(28,29)30)9-18-14-34(7-8-36-25(18)22)15-19-12-32-33-23(19)16-5-3-2-4-6-16/h2-6,9-13H,7-8,14-15H2,1H3,(H,32,33)
• InChIKey: NSOHEBCGSXJFOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9676685
• LogD (pH = 7.4): 5.5233655
• Log P: 5.786804
• 摩尔折射率: 132.0081 cm^3
• 极化性: 51.891907 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 5.52
• LOG S: -6.09
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4