4-{[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol

• ChemBase编号: 465911
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c12c(c(cc(c1)c1cc(c(cc1)OC)OC)OC)OCCN(C2)Cc1ccc(cc1)O
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H27NO5/c1-28-22-9-6-18(13-23(22)29-2)19-12-20-16-26(15-17-4-7-21(27)8-5-17)10-11-31-25(20)24(14-19)30-3/h4-9,12-14,27H,10-11,15-16H2,1-3H3
• InChIKey: UBZQZQVAARFYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol
• IUPAC传统名: 4-{[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenol
• 别名: 4-{[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.492176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4160156
• LogD (pH = 7.4): 3.9382694
• Log P: 4.180566
• 摩尔折射率: 120.2142 cm^3
• 极化性: 47.866238 Å^3
• 极化表面积: 60.39 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: 6
• 质子供体: 1
• Log P: 4.32
• LOG S: -3.93
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 3