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

• ChemBase编号: 393872
• 分子式: C27H24ClF3N4O3
• 平均质量: 544.9526696
• 单一同位素质量: 544.14890299
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1c1ccc(cc1)OC)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H24ClF3N4O3/c1-36-21-5-3-16(4-6-21)24-19(12-33-34-24)15-35-7-8-38-26-18(14-35)9-17(10-23(26)37-2)25-22(28)11-20(13-32-25)27(29,30)31/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,33,34)
• InChIKey: WUVFRXDKJFJNFS-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.527464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8845503
• LogD (pH = 7.4): 5.399133
• Log P: 5.629133
• 摩尔折射率: 138.4713 cm^3
• 极化性: 54.428616 Å^3
• 极化表面积: 72.5 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: 6
• 质子供体: 1
• Log P: 5.55
• LOG S: -5.89
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4