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

• ChemBase编号: 379955
• 分子式: C25H27NO4
• 平均质量: 405.48618
• 单一同位素质量: 405.19400835
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCOc2c(C1)cc(cc2OC)c1cccc(c1)OC
• InChI: InChI=1S/C25H27NO4/c1-27-22-8-4-6-18(12-22)16-26-10-11-30-25-21(17-26)13-20(15-24(25)29-3)19-7-5-9-23(14-19)28-2/h4-9,12-15H,10-11,16-17H2,1-3H3
• InChIKey: OPGPHIBZNOZKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(3-methoxybenzyl)-7-(3-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): 2.7219017
• LogD (pH = 7.4): 4.24647
• Log P: 4.484131
• 摩尔折射率: 118.2333 cm^3
• 极化性: 47.28736 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: 5.18
• LOG S: -3.78
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3