4-{[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-N,N-dimethylaniline

• ChemBase编号: 345179
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c1)OC)OCCN(C2)Cc1ccc(N(C)C)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)N(C)C)c1c(OC)cccc1OC
• InChI: InChI=1S/C27H32N2O4/c1-28(2)22-11-9-19(10-12-22)17-29-13-14-33-27-21(18-29)15-20(16-25(27)32-5)26-23(30-3)7-6-8-24(26)31-4/h6-12,15-16H,13-14,17-18H2,1-5H3
• InChIKey: GYIXASUYDUBGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-N,N-dimethylaniline
• IUPAC传统名: 4-{[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-N,N-dimethylaniline
• 别名: (4-{[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6118388
• LogD (pH = 7.4): 4.254278
• Log P: 4.592175
• 摩尔折射率: 132.6619 cm^3
• 极化性: 52.109264 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.86
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 3