7-(2,3-dimethoxyphenyl)-9-methoxy-4-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 790414
• 分子式: C28H33NO4
• 平均质量: 447.56592
• 单一同位素质量: 447.24095854
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c2)OC)OCCN(C1)C(CCc1ccccc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(CCc1ccccc1)C)c1cccc(c1OC)OC
• InChI: InChI=1S/C28H33NO4/c1-20(13-14-21-9-6-5-7-10-21)29-15-16-33-27-23(19-29)17-22(18-26(27)31-3)24-11-8-12-25(30-2)28(24)32-4/h5-12,17-18,20H,13-16,19H2,1-4H3
• InChIKey: ITDMIJMWIYDKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-(4-phenylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-(1-methyl-3-phenylpropyl)-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): 2.754349
• LogD (pH = 7.4): 4.5047064
• Log P: 5.633936
• 摩尔折射率: 132.0081 cm^3
• 极化性: 52.754967 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: 5.82
• LOG S: -4.99
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5