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

• ChemBase编号: 821518
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c12c(c(cc(c1)c1ccc(cc1)OC)OC)OCCN(C2)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)OC
• InChI: InChI=1S/C26H29NO4/c1-4-30-24-8-6-5-7-20(24)17-27-13-14-31-26-22(18-27)15-21(16-25(26)29-3)19-9-11-23(28-2)12-10-19/h5-12,15-16H,4,13-14,17-18H2,1-3H3
• InChIKey: BDLMMIACHZIWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethoxyphenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-ethoxyphenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-ethoxybenzyl)-9-methoxy-7-(4-methoxyphenyl)-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): 3.2435615
• LogD (pH = 7.4): 4.6673207
• Log P: 4.840939
• 摩尔折射率: 122.9819 cm^3
• 极化性: 49.13036 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.71
• LOG S: -4.38
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3