9-methoxy-7-(4-methoxyphenyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 772797
• 分子式: C27H29NO4
• 平均质量: 431.52346
• 单一同位素质量: 431.20965841
• SMILES: c12c(c(cc(c1)c1ccc(cc1)OC)OC)OCCN(C2)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)OC
• InChI: InChI=1S/C27H29NO4/c1-4-14-31-25-8-6-5-7-21(25)18-28-13-15-32-27-23(19-28)16-22(17-26(27)30-3)20-9-11-24(29-2)12-10-20/h4-12,16-17H,1,13-15,18-19H2,2-3H3
• InChIKey: QAQCBIRRJCSZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(4-methoxyphenyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(4-methoxyphenyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[2-(allyloxy)benzyl]-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): 3.5952692
• LogD (pH = 7.4): 5.0338435
• Log P: 5.2153807
• 摩尔折射率: 127.396 cm^3
• 极化性: 50.740685 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.95
• LOG S: -4.18
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6