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

• ChemBase编号: 856480
• 分子式: C26H27NO5
• 平均质量: 433.49628
• 单一同位素质量: 433.18892297
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C26H27NO5/c1-29-23-6-4-5-20(14-23)21-13-22-17-27(11-12-32-25(22)24(15-21)30-2)16-18-7-9-19(10-8-18)26(28)31-3/h4-10,13-15H,11-12,16-17H2,1-3H3
• InChIKey: CTZAGIDCQSNIMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9722166
• LogD (pH = 7.4): 4.4441895
• Log P: 4.6452794
• 摩尔折射率: 123.7954 cm^3
• 极化性: 49.1639 Å^3
• 极化表面积: 57.23 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: 6
• 质子供体: 0
• Log P: 5.23
• LOG S: -4.46
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4