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

• ChemBase编号: 510095
• 分子式: C27H26ClF3N2O6
• 平均质量: 566.9533496
• 单一同位素质量: 566.1431489
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H26ClF3N2O6/c1-35-14-20-4-5-22(39-20)26(34)33-6-8-37-25-17(13-33)9-16(10-23(25)38-15-19-3-2-7-36-19)24-21(28)11-18(12-32-24)27(29,30)31/h4-5,9-12,19H,2-3,6-8,13-15H2,1H3
• InChIKey: ZWEAPOMZHHMHCF-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-carbonyl]-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-carbonyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[5-(methoxymethyl)-2-furoyl]-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): 4.0806465
• LogD (pH = 7.4): 4.0807524
• Log P: 4.080754
• 摩尔折射率: 135.9758 cm^3
• 极化性: 52.438457 Å^3
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.39
• LOG S: -6.23
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 6