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

• ChemBase编号: 613172
• 分子式: C26H24ClF3N2O4S
• 平均质量: 552.9929696
• 单一同位素质量: 552.1097406
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)Cc1cscc1
• InChI: InChI=1S/C26H24ClF3N2O4S/c27-21-11-19(26(28,29)30)12-31-24(21)17-9-18-13-32(23(33)8-16-3-7-37-15-16)4-6-35-25(18)22(10-17)36-14-20-2-1-5-34-20/h3,7,9-12,15,20H,1-2,4-6,8,13-14H2
• InChIKey: BSALAEAGWFMTPY-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-(thiophen-3-yl)ethan-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-(thiophen-3-yl)ethanone
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(tetrahydro-2-furanylmethoxy)-4-(3-thienylacetyl)-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): 4.9852295
• LogD (pH = 7.4): 4.9853354
• Log P: 4.985337
• 摩尔折射率: 133.2975 cm^3
• 极化性: 51.83495 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: 4.59
• LOG S: -7.27
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6