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

• ChemBase编号: 478799
• 分子式: C29H28ClF3N2O5
• 平均质量: 576.9912296
• 单一同位素质量: 576.16388435
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OCC1OCCC1)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C29H28ClF3N2O5/c1-37-28(36)19-6-4-18(5-7-19)15-35-8-10-39-27-21(16-35)11-20(12-25(27)40-17-23-3-2-9-38-23)26-24(30)13-22(14-34-26)29(31,32)33/h4-7,11-14,23H,2-3,8-10,15-17H2,1H3
• InChIKey: DOULBEOCTZSYMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.414854
• LogD (pH = 7.4): 5.741038
• Log P: 5.8716106
• 摩尔折射率: 143.8365 cm^3
• 极化性: 55.994648 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.96
• LOG S: -7.17
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7