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

• ChemBase编号: 388089
• 分子式: C25H27NO4
• 平均质量: 405.48618
• 单一同位素质量: 405.19400835
• SMILES: c12c(c(cc(c1)c1c(OC)cccc1)OC)OCCN(C2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCOc2c(C1)cc(cc2OC)c1ccccc1OC
• InChI: InChI=1S/C25H27NO4/c1-27-21-8-6-7-18(13-21)16-26-11-12-30-25-20(17-26)14-19(15-24(25)29-3)22-9-4-5-10-23(22)28-2/h4-10,13-15H,11-12,16-17H2,1-3H3
• InChIKey: DDXYXFZMYPEUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(2-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(2-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(3-methoxybenzyl)-7-(2-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): 2.7810745
• LogD (pH = 7.4): 4.27126
• Log P: 4.484131
• 摩尔折射率: 118.2333 cm^3
• 极化性: 47.290077 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -3.98
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3