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

• ChemBase编号: 430407
• 分子式: C26H24ClF3N2O4S
• 平均质量: 552.9929696
• 单一同位素质量: 552.1097406
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4ncc(C(F)(F)F)cc4Cl)c3)OCC3OCCC3)OCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C26H24ClF3N2O4S/c1-15-4-5-22(37-15)25(33)32-6-8-35-24-17(13-32)9-16(10-21(24)36-14-19-3-2-7-34-19)23-20(27)11-18(12-31-23)26(28,29)30/h4-5,9-12,19H,2-3,6-8,13-14H2,1H3
• InChIKey: GQSHKIMFRUCJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(5-methylthiophene-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-methylthiophene-2-carbonyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(5-methyl-2-thienyl)carbonyl]-9-(tetrahydro-2-furanylmethoxy)-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): 5.7833643
• LogD (pH = 7.4): 5.78347
• Log P: 5.7834716
• 摩尔折射率: 134.0865 cm^3
• 极化性: 51.57502 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.71
• LOG S: -7.49
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5