7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 616845
• 分子式: C27H28ClF3N2O5
• 平均质量: 552.9698296
• 单一同位素质量: 552.16388435
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OCC1OCCC1)OCCN(C2)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H28ClF3N2O5/c1-34-15-22-5-4-20(38-22)14-33-6-8-36-26-18(13-33)9-17(10-24(26)37-16-21-3-2-7-35-21)25-23(28)11-19(12-32-25)27(29,30)31/h4-5,9-12,21H,2-3,6-8,13-16H2,1H3
• InChIKey: ISWQEMJGPWYIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{[5-(methoxymethyl)furan-2-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-{[5-(methoxymethyl)furan-2-yl]methyl}-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-{[5-(methoxymethyl)-2-furyl]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): 3.4925225
• LogD (pH = 7.4): 4.643895
• Log P: 4.7241583
• 摩尔折射率: 135.6467 cm^3
• 极化性: 52.85579 Å^3
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.96
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 7