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

• ChemBase编号: 594489
• 分子式: C29H25N3O4
• 平均质量: 479.5265
• 单一同位素质量: 479.1845063
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(c(cc(c3)c3cc4c(nc3)cccc4)OC)OCC2)c2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1NC(=O)c2c1cccc2)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C29H25N3O4/c1-35-26-14-19(20-12-18-6-2-5-9-24(18)30-16-20)13-21-17-32(10-11-36-28(21)26)27(33)15-25-22-7-3-4-8-23(22)29(34)31-25/h2-9,12-14,16,25H,10-11,15,17H2,1H3,(H,31,34)
• InChIKey: APSMYTCSTFXOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[9-methoxy-7-(quinolin-3-yl)-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-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[9-methoxy-7-(3-quinolinyl)-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): 3.2421534
• LogD (pH = 7.4): 3.2562644
• Log P: 3.2564478
• 摩尔折射率: 135.285 cm^3
• 极化性: 54.31876 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: 3.78
• LOG S: -5.85
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 3