4-{1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 513078
• 分子式: C33H32N4O6
• 平均质量: 580.63038
• 单一同位素质量: 580.23218476
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N1Cc2c(c(cc(c3nc4c(c(c3)C)cc(cc4OC)OC)c2)OC)OCC1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)c1cc(C)c2c(n1)c(OC)cc(c2)OC
• InChI: InChI=1S/C33H32N4O6/c1-18-12-26(34-30-25(18)15-22(40-3)16-27(30)41-4)20-13-21-17-37(10-11-43-31(21)28(14-20)42-5)33(39)19(2)29-23-8-6-7-9-24(23)32(38)36-35-29/h6-9,12-16,19H,10-11,17H2,1-5H3,(H,36,38)
• InChIKey: XUJYXXCHLYWCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}-2H-phthalazin-1-one
• 别名: 4-{2-[7-(6,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-methyl-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.043292
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.5359592
• LogD (pH = 7.4): 4.5369716
• Log P: 4.537073
• 摩尔折射率: 160.7536 cm^3
• 极化性: 63.65664 Å^3
• 极化表面积: 111.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.43
• LOG S: -7.1
• 极化表面积: 115.87 Å^2
• 可自由旋转的化学键: 3