3-methyl-N-[3-(5-methyl-4-{[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]butanamide

• ChemBase编号: 773593
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc(oc1C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)Cn1nc(C)c2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C27H29N5O4/c1-16(2)12-24(33)29-20-9-7-8-19(13-20)26-30-23(18(4)36-26)14-28-25(34)15-32-27(35)22-11-6-5-10-21(22)17(3)31-32/h5-11,13,16H,12,14-15H2,1-4H3,(H,28,34)(H,29,33)
• InChIKey: TUXLQFVUYZIFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[3-(5-methyl-4-{[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]butanamide
• IUPAC传统名: 3-methyl-N-[3-(5-methyl-4-{[2-(4-methyl-1-oxophthalazin-2-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]butanamide
• 别名: 3-methyl-N-{3-[5-methyl-4-({[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}butanamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.918995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5954244
• LogD (pH = 7.4): 2.5954278
• Log P: 2.595429
• 摩尔折射率: 147.3871 cm^3
• 极化性: 51.590195 Å^3
• 极化表面积: 116.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -7.25
• 极化表面积: 119.12 Å^2