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

• ChemBase编号: 524371
• 分子式: C25H22ClN3O4
• 平均质量: 463.91288
• 单一同位素质量: 463.12988388
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(c(cc(c3)c3ncc(cc3)Cl)OC)OCC2)c2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1NC(=O)c2c1cccc2)c1ccc(cn1)Cl
• InChI: InChI=1S/C25H22ClN3O4/c1-32-22-11-15(20-7-6-17(26)13-27-20)10-16-14-29(8-9-33-24(16)22)23(30)12-21-18-4-2-3-5-19(18)25(31)28-21/h2-7,10-11,13,21H,8-9,12,14H2,1H3,(H,28,31)
• InChIKey: PDBCWUGZQACBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[7-(5-chloropyridin-2-yl)-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-(5-chloropyridin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[7-(5-chloro-2-pyridinyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8705597
• LogD (pH = 7.4): 2.8710098
• Log P: 2.8710158
• 摩尔折射率: 123.6396 cm^3
• 极化性: 48.673912 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.39
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 3