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

• ChemBase编号: 705614
• 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)c1)OC)OCCN(C2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)C(C)C)c1cccc(c1OC)OC
• InChI: InChI=1S/C28H33NO4/c1-19(2)21-11-9-20(10-12-21)17-29-13-14-33-27-23(18-29)15-22(16-26(27)31-4)24-7-6-8-25(30-3)28(24)32-5/h6-12,15-16,19H,13-14,17-18H2,1-5H3
• InChIKey: MWXAMXWSSPRMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-{[4-(propan-2-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-4-[(4-isopropylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-4-(4-isopropylbenzyl)-9-methoxy-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): 3.7439935
• LogD (pH = 7.4): 5.3787065
• Log P: 5.7291403
• 摩尔折射率: 132.4241 cm^3
• 极化性: 52.7493 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: 5.86
• LOG S: -5.42
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3