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

• ChemBase编号: 375682
• 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)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(OC)cc(c1)OC)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C25H25F3N2O4/c1-31-20-8-16(9-21(12-20)32-2)14-30-6-7-34-24-18(15-30)10-17(11-23(24)33-3)22-5-4-19(13-29-22)25(26,27)28/h4-5,8-13H,6-7,14-15H2,1-3H3
• InChIKey: TVDNHQPUMPHJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,5-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): 3.1779764
• LogD (pH = 7.4): 4.4259806
• Log P: 4.5301576
• 摩尔折射率: 121.6781 cm^3
• 极化性: 47.31709 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: -4.99
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3