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

• ChemBase编号: 397868
• 分子式: C23H20ClF3N2O2
• 平均质量: 448.8653096
• 单一同位素质量: 448.11654023
• SMILES: c12c(c(cc(c1)c1ncc(C(F)(F)F)cc1)OC)OCCN(C2)Cc1c(Cl)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1Cl)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C23H20ClF3N2O2/c1-30-21-11-16(20-7-6-18(12-28-20)23(25,26)27)10-17-14-29(8-9-31-22(17)21)13-15-4-2-3-5-19(15)24/h2-7,10-12H,8-9,13-14H2,1H3
• InChIKey: PSOCFRPSFVUXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-chlorobenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2752576
• LogD (pH = 7.4): 5.379383
• Log P: 5.4495444
• 摩尔折射率: 113.5565 cm^3
• 极化性: 44.1473 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.85
• LOG S: -5.72
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3