4-[(2-chlorophenyl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 593411
• 分子式: C23H23ClN2O3
• 平均质量: 410.89332
• 单一同位素质量: 410.13972029
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1c(Cl)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1Cl)c1cccc(n1)OC
• InChI: InChI=1S/C23H23ClN2O3/c1-27-21-13-17(20-8-5-9-22(25-20)28-2)12-18-15-26(10-11-29-23(18)21)14-16-6-3-4-7-19(16)24/h3-9,12-13H,10-11,14-15H2,1-2H3
• InChIKey: DCEMNNSKMVDSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-chlorobenzyl)-9-methoxy-7-(6-methoxy-2-pyridinyl)-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): 3.8211703
• LogD (pH = 7.4): 4.9358954
• Log P: 5.0084825
• 摩尔折射率: 114.3595 cm^3
• 极化性: 45.714874 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 5.24
• LOG S: -4.3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3