7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 648672
• 分子式: C28H31NO4
• 平均质量: 445.55004
• 单一同位素质量: 445.22530848
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)C/C(=C/c1ccccc1)/C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C/C(=C/c1ccccc1)/C)c1cccc(c1OC)OC
• InChI: InChI=1S/C28H31NO4/c1-20(15-21-9-6-5-7-10-21)18-29-13-14-33-27-23(19-29)16-22(17-26(27)31-3)24-11-8-12-25(30-2)28(24)32-4/h5-12,15-17H,13-14,18-19H2,1-4H3/b20-15+
• InChIKey: NYUZWSYLUYDMRT-HMMYKYKNSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-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): 3.2602942
• LogD (pH = 7.4): 4.9312043
• Log P: 5.337408
• 摩尔折射率: 132.8339 cm^3
• 极化性: 52.674023 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.81
• LOG S: -5.03
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 4