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

• ChemBase编号: 498495
• 分子式: C26H23ClN2O4
• 平均质量: 462.92482
• 单一同位素质量: 462.13463491
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)OC)OCC2)c2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1NC(=O)c2c1cccc2)c1cccc(c1)Cl
• InChI: InChI=1S/C26H23ClN2O4/c1-32-23-13-17(16-5-4-6-19(27)12-16)11-18-15-29(9-10-33-25(18)23)24(30)14-22-20-7-2-3-8-21(20)26(31)28-22/h2-8,11-13,22H,9-10,14-15H2,1H3,(H,28,31)
• InChIKey: DHEBAYDOUHVYNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.241418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7028377
• LogD (pH = 7.4): 3.7028377
• Log P: 3.7028377
• 摩尔折射率: 126.1685 cm^3
• 极化性: 49.544365 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.96
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3