N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 342776
• 分子式: C33H35N3O5
• 平均质量: 553.6481
• 单一同位素质量: 553.25767124
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)CC1CCCO1
• InChI: InChI=1S/C33H35N3O5/c1-22-28-11-5-6-12-29(28)33(38)36(34-22)21-32(37)35(20-26-10-7-15-40-26)19-23-13-14-30(31(16-23)39-2)41-27-17-24-8-3-4-9-25(24)18-27/h3-6,8-9,11-14,16,26-27H,7,10,15,17-21H2,1-2H3
• InChIKey: OWQPKWVMULAGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2-(4-methyl-1-oxophthalazin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.544086
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1176124
• LogD (pH = 7.4): 4.1176124
• Log P: 4.1176124
• 摩尔折射率: 156.7343 cm^3
• 极化性: 59.755028 Å^3
• 极化表面积: 80.67 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: 6
• 质子供体: 0
• Log P: 3.4
• LOG S: -7.09
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 8