N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 448605
• 分子式: C29H30N4O5
• 平均质量: 514.5723
• 单一同位素质量: 514.22162008
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1cccnc1
• InChI: InChI=1S/C29H30N4O5/c1-20-24-7-3-4-8-25(24)29(35)33(31-20)18-28(34)32(17-22-6-5-12-30-15-22)16-21-9-10-26(27(14-21)36-2)38-23-11-13-37-19-23/h3-10,12,14-15,23H,11,13,16-19H2,1-2H3
• InChIKey: QKTUOOVOELUUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(4-methyl-1-oxophthalazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.52294
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9219991
• LogD (pH = 7.4): 1.9932512
• Log P: 1.9942607
• 摩尔折射率: 142.198 cm^3
• 极化性: 54.22807 Å^3
• 极化表面积: 93.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.32
• LOG S: -4.61
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 8