7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(2,4-dimethoxyphenyl)methyl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 488477
• 分子式: C29H30ClF3N2O5
• 平均质量: 579.0071096
• 单一同位素质量: 578.17953441
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OCC1OCCC1)OCCN(C2)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C29H30ClF3N2O5/c1-36-22-6-5-18(25(13-22)37-2)15-35-7-9-39-28-20(16-35)10-19(11-26(28)40-17-23-4-3-8-38-23)27-24(30)12-21(14-34-27)29(31,32)33/h5-6,10-14,23H,3-4,7-9,15-17H2,1-2H3
• InChIKey: ZPXPYQQUQDGVOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.405183
• LogD (pH = 7.4): 5.486501
• Log P: 5.552791
• 摩尔折射率: 144.7376 cm^3
• 极化性: 56.600555 Å^3
• 极化表面积: 62.28 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: 6.0
• LOG S: -6.42
• 极化表面积: 62.28 Å^2
• 可自由旋转的化学键: 6