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

• ChemBase编号: 749651
• 分子式: C24H24ClNO3
• 平均质量: 409.90526
• 单一同位素质量: 409.14447131
• SMILES: c12c(c(cc(c1)c1ccc(cc1)OC)OC)OCCN(C2)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)Cl)c1ccc(cc1)OC
• InChI: InChI=1S/C24H24ClNO3/c1-27-22-9-5-18(6-10-22)19-13-20-16-26(15-17-3-7-21(25)8-4-17)11-12-29-24(20)23(14-19)28-2/h3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: SPEYTPODSYHEKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(4-chlorobenzyl)-9-methoxy-7-(4-methoxyphenyl)-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): 3.9356482
• LogD (pH = 7.4): 5.1503096
• Log P: 5.245847
• 摩尔折射率: 116.5749 cm^3
• 极化性: 46.611103 Å^3
• 极化表面积: 30.93 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: 5.97
• LOG S: -4.78
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3