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

• ChemBase编号: 634834
• 分子式: C25H26ClNO4
• 平均质量: 439.93124
• 单一同位素质量: 439.155036
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c1)OC)OCCN(C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1OC)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C25H26ClNO4/c1-28-22-7-5-4-6-17(22)15-27-10-11-31-25-19(16-27)12-18(13-24(25)30-3)21-14-20(26)8-9-23(21)29-2/h4-9,12-14H,10-11,15-16H2,1-3H3
• InChIKey: FMOLAHWLALKXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-[(2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(2-methoxybenzyl)-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): 3.5537217
• LogD (pH = 7.4): 4.9350433
• Log P: 5.088176
• 摩尔折射率: 123.0381 cm^3
• 极化性: 49.117054 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.47
• LOG S: -4.92
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3