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

• ChemBase编号: 316940
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)C1CCCC1
• InChI: InChI=1S/C27H33N3O4/c1-18(2)34-25-15-20(13-14-24(25)33-4)16-29(21-9-5-6-10-21)26(31)17-30-27(32)23-12-8-7-11-22(23)19(3)28-30/h7-8,11-15,18,21H,5-6,9-10,16-17H2,1-4H3
• InChIKey: JRTDSCDHMACWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.536482
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7143185
• LogD (pH = 7.4): 3.7143185
• Log P: 3.7143185
• 摩尔折射率: 131.7128 cm^3
• 极化性: 50.35388 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -5.1
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6