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

• ChemBase编号: 482533
• 分子式: C26H28ClNO4
• 平均质量: 453.95782
• 单一同位素质量: 453.17068606
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c1)OC)OCCN(C2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2OC)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C26H28ClNO4/c1-4-31-22-8-5-18(6-9-22)16-28-11-12-32-26-20(17-28)13-19(14-25(26)30-3)23-15-21(27)7-10-24(23)29-2/h5-10,13-15H,4,11-12,16-17H2,1-3H3
• InChIKey: ZDDQDCKVFAXKDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloro-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloro-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-methoxyphenyl)-4-(4-ethoxybenzyl)-9-methoxy-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): 3.7804158
• LogD (pH = 7.4): 5.247137
• Log P: 5.4449835
• 摩尔折射率: 127.7867 cm^3
• 极化性: 50.960476 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 6.0
• LOG S: -5.43
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3