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

• ChemBase编号: 465694
• 分子式: C24H22ClF3N2O3
• 平均质量: 478.8912896
• 单一同位素质量: 478.12710491
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OC)OCCN(C2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCOc2c(C1)cc(cc2OC)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C24H22ClF3N2O3/c1-31-19-5-3-4-15(8-19)13-30-6-7-33-23-17(14-30)9-16(10-21(23)32-2)22-20(25)11-18(12-29-22)24(26,27)28/h3-5,8-12H,6-7,13-14H2,1-2H3
• InChIKey: USEIYPCUOMNLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-4-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-methoxy-4-(3-methoxybenzyl)-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): 3.7381773
• LogD (pH = 7.4): 5.1327186
• Log P: 5.2918735
• 摩尔折射率: 120.0197 cm^3
• 极化性: 46.71571 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.54
• LOG S: -5.52
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3