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

• ChemBase编号: 360830
• 分子式: C25H22F3N5O2
• 平均质量: 481.4696896
• 单一同位素质量: 481.17255963
• SMILES: n1(c(CN2Cc3c(c(cc(c3)c3ncc(C(F)(F)F)cc3)OC)OCC2)ccc1)c1ncccn1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccn1c1ncccn1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C25H22F3N5O2/c1-34-22-13-17(21-6-5-19(14-31-21)25(26,27)28)12-18-15-32(10-11-35-23(18)22)16-20-4-2-9-33(20)24-29-7-3-8-30-24/h2-9,12-14H,10-11,15-16H2,1H3
• InChIKey: OPUAYBDPHRCORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-7-[5-(trifluoromethyl)-2-pyridinyl]-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): 3.122062
• LogD (pH = 7.4): 4.3762894
• Log P: 4.4822955
• 摩尔折射率: 134.9919 cm^3
• 极化性: 47.80738 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.74
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4