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

• ChemBase编号: 340676
• 分子式: C25H26ClF3N2O4
• 平均质量: 510.9331496
• 单一同位素质量: 510.15331966
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)C1CCC1
• InChI: InChI=1S/C25H26ClF3N2O4/c26-20-11-18(25(27,28)29)12-30-22(20)16-9-17-13-31(24(32)15-3-1-4-15)6-8-34-23(17)21(10-16)35-14-19-5-2-7-33-19/h9-12,15,19H,1-8,13-14H2
• InChIKey: ZZFUCCRCILCLOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclobutanecarbonyl-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-cyclobutanecarbonyl-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyclobutylcarbonyl)-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): 4.5948124
• LogD (pH = 7.4): 4.5949183
• Log P: 4.5949197
• 摩尔折射率: 123.47 cm^3
• 极化性: 48.362724 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: 4.12
• LOG S: -6.38
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5