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

• ChemBase编号: 352025
• 分子式: C25H25F3N2O4
• 平均质量: 474.4722096
• 单一同位素质量: 474.17664195
• SMILES: c12c(c(cc(c1)c1ncc(C(F)(F)F)cc1)OC)OCCN(C2)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(OC)ccc1OC)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C25H25F3N2O4/c1-31-20-5-7-22(32-2)17(11-20)14-30-8-9-34-24-18(15-30)10-16(12-23(24)33-3)21-6-4-19(13-29-21)25(26,27)28/h4-7,10-13H,8-9,14-15H2,1-3H3
• InChIKey: AYFLJMVZRBRECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,5-dimethoxybenzyl)-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): 3.320106
• LogD (pH = 7.4): 4.454051
• Log P: 4.5301576
• 摩尔折射率: 121.6781 cm^3
• 极化性: 47.316383 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.14
• LOG S: -4.94
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3