3-{2-[9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 866309
• 分子式: C27H26N2O4
• 平均质量: 442.50634
• 单一同位素质量: 442.18925732
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(c(cc(c3)c3ccc(cc3)C)OC)OCC2)c2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1NC(=O)c2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C27H26N2O4/c1-17-7-9-18(10-8-17)19-13-20-16-29(11-12-33-26(20)24(14-19)32-2)25(30)15-23-21-5-3-4-6-22(21)27(31)28-23/h3-10,13-14,23H,11-12,15-16H2,1-2H3,(H,28,31)
• InChIKey: YPFIMMDRHHIVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[9-methoxy-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1-isoindolinone

理论计算性质

Provided by Chembridge

• Log P: 4.33
• LOG S: -5.78
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 126.4049 cm^3
• 极化性: 49.449444 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.241418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6122143
• LogD (pH = 7.4): 3.6122143
• Log P: 3.6122146