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

• ChemBase编号: 473778
• 分子式: C23H24ClF3N4O2
• 平均质量: 480.9104696
• 单一同位素质量: 480.15398837
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OC)OCCN(C1)C(CCn1nccc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(CCn1cccn1)C)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H24ClF3N4O2/c1-15(4-7-31-6-3-5-29-31)30-8-9-33-22-17(14-30)10-16(11-20(22)32-2)21-19(24)12-18(13-28-21)23(25,26)27/h3,5-6,10-13,15H,4,7-9,14H2,1-2H3
• InChIKey: OESMLAYJIKOZOF-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-[4-(1H-pyrazol-1-yl)butan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-4-[4-(pyrazol-1-yl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-methoxy-4-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0051289
• LogD (pH = 7.4): 3.7641494
• Log P: 4.431187
• 摩尔折射率: 131.2205 cm^3
• 极化性: 46.485962 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.67
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5