4-benzyl-2-{2-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 334245
• 分子式: C32H29N5O5
• 平均质量: 563.60316
• 单一同位素质量: 563.21686905
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N1Cc2c(c(cc(c2)c2nnc(cc2)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2)c1ccc(nn1)OC
• InChI: InChI=1S/C32H29N5O5/c1-40-28-18-22(26-12-13-29(41-2)34-33-26)17-23-19-36(14-15-42-31(23)28)30(38)20-37-32(39)25-11-7-6-10-24(25)27(35-37)16-21-8-4-3-5-9-21/h3-13,17-18H,14-16,19-20H2,1-2H3
• InChIKey: LXCYCCUBCGSMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-{2-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-benzyl-2-{2-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 4-benzyl-2-{2-[9-methoxy-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.545771
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.5214581
• LogD (pH = 7.4): 3.521468
• Log P: 3.521468
• 摩尔折射率: 158.1324 cm^3
• 极化性: 60.58202 Å^3
• 极化表面积: 106.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.27
• LOG S: -6.35
• 极化表面积: 108.67 Å^2
• 可自由旋转的化学键: 5