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

• ChemBase编号: 452283
• 分子式: C26H29NO3
• 平均质量: 403.51336
• 单一同位素质量: 403.21474379
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC)OCCN(C2)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCOc2c(C1)cc(cc2OC)c1ccccc1C
• InChI: InChI=1S/C26H29NO3/c1-4-29-24-12-8-6-10-20(24)17-27-13-14-30-26-22(18-27)15-21(16-25(26)28-3)23-11-7-5-9-19(23)2/h5-12,15-16H,4,13-14,17-18H2,1-3H3
• InChIKey: CTNQJNLCXKOEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethoxyphenyl)methyl]-9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-ethoxyphenyl)methyl]-9-methoxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-ethoxybenzyl)-9-methoxy-7-(2-methylphenyl)-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): 3.902037
• LogD (pH = 7.4): 5.334053
• Log P: 5.5120316
• 摩尔折射率: 121.5599 cm^3
• 极化性: 48.412952 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 5.98
• LOG S: -5.0
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3