2-(2H-1,3-benzodioxol-5-yl)-1-{9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase编号: 511703
• 分子式: C25H21F3N2O5
• 平均质量: 486.4398496
• 单一同位素质量: 486.14025644
• SMILES: c12c(c(cc(c2)c2ncc(C(F)(F)F)cc2)OC)OCCN(C(=O)Cc2cc3c(OCO3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc2c(c1)OCO2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C25H21F3N2O5/c1-32-22-11-16(19-4-3-18(12-29-19)25(26,27)28)10-17-13-30(6-7-33-24(17)22)23(31)9-15-2-5-20-21(8-15)35-14-34-20/h2-5,8,10-12H,6-7,9,13-14H2,1H3
• InChIKey: RYJJGGHVCFKXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-{9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-{9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• 别名: 4-(1,3-benzodioxol-5-ylacetyl)-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-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): 3.8023615
• LogD (pH = 7.4): 3.805455
• Log P: 3.8054945
• 摩尔折射率: 118.8991 cm^3
• 极化性: 46.357388 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.14
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 3