1-[9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 523388
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)OC)OCCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cc(OC)c(c(c1)OC)OC)c1ccc(cc1)C
• InChI: InChI=1S/C28H31NO6/c1-18-6-8-20(9-7-18)21-15-22-17-29(10-11-35-27(22)25(16-21)33-4)26(30)14-19-12-23(31-2)28(34-5)24(13-19)32-3/h6-9,12-13,15-16H,10-11,14,17H2,1-5H3
• InChIKey: IQHZPXONQFLKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 9-methoxy-7-(4-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1766424
• LogD (pH = 7.4): 4.1766424
• Log P: 4.1766424
• 摩尔折射率: 134.1182 cm^3
• 极化性: 53.05839 Å^3
• 极化表面积: 66.46 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: 4.08
• LOG S: -5.38
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 3