1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-phenylethan-1-one

• ChemBase编号: 844406
• 分子式: C28H26ClF3N2O4
• 平均质量: 546.9652496
• 单一同位素质量: 546.15331966
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C28H26ClF3N2O4/c29-23-14-21(28(30,31)32)15-33-26(23)19-12-20-16-34(25(35)11-18-5-2-1-3-6-18)8-10-37-27(20)24(13-19)38-17-22-7-4-9-36-22/h1-3,5-6,12-15,22H,4,7-11,16-17H2
• InChIKey: VAQDRGRYQQJUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-phenylethanone
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(phenylacetyl)-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): 5.2047873
• LogD (pH = 7.4): 5.2048936
• Log P: 5.2048945
• 摩尔折射率: 136.1917 cm^3
• 极化性: 53.088764 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -7.37
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6