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

• ChemBase编号: 328915
• 分子式: C28H28ClF3N2O5
• 平均质量: 564.9805296
• 单一同位素质量: 564.16388435
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OCC1OCCC1)OCCN(C2)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)O
• InChI: InChI=1S/C28H28ClF3N2O5/c1-36-21-4-5-24(35)18(10-21)14-34-6-8-38-27-19(15-34)9-17(11-25(27)39-16-22-3-2-7-37-22)26-23(29)12-20(13-33-26)28(30,31)32/h4-5,9-13,22,35H,2-3,6-8,14-16H2,1H3
• InChIKey: ZELRNGFBFQDGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)-4-methoxyphenol
• IUPAC传统名: 2-({7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)-4-methoxyphenol
• 别名: 2-{[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(tetrahydro-2-furanylmethoxy)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.164506
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3747432
• LogD (pH = 7.4): 5.0146427
• Log P: 5.2359905
• 摩尔折射率: 140.2553 cm^3
• 极化性: 54.703033 Å^3
• 极化表面积: 73.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.42
• LOG S: -6.56
• 极化表面积: 73.28 Å^2
• 可自由旋转的化学键: 6