N-cyclopropyl-N-{[3-(2-methylpropoxy)phenyl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 391985
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(C1CC1)Cc1cc(OCC(C)C)ccc1)C
• Canonical SMILES: CC(COc1cccc(c1)CN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C1CC1)C
• InChI: InChI=1S/C25H29N3O3/c1-16(2)15-31-20-8-6-7-18(13-20)14-28(19-11-12-19)25(30)17(3)23-21-9-4-5-10-22(21)24(29)27-26-23/h4-10,13,16-17,19H,11-12,14-15H2,1-3H3,(H,27,29)
• InChIKey: MMVIEITVFZIHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[3-(2-methylpropoxy)phenyl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-{[3-(2-methylpropoxy)phenyl]methyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-cyclopropyl-N-(3-isobutoxybenzyl)-2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.187327
• LogD (pH = 7.4): 4.1872406
• Log P: 4.187328
• 摩尔折射率: 120.5617 cm^3
• 极化性: 45.98941 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.03
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7