3-(furan-2-yl)-3-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]propanoic acid

• ChemBase编号: 792269
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(CC(=O)O)c1occc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC(c1ccco1)CC(=O)O
• InChI: InChI=1S/C18H17N3O5/c1-11-12-5-2-3-6-13(12)18(25)21(20-11)10-16(22)19-14(9-17(23)24)15-7-4-8-26-15/h2-8,14H,9-10H2,1H3,(H,19,22)(H,23,24)
• InChIKey: DDGKSFXEAQECOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-3-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]propanoic acid
• IUPAC传统名: 3-(furan-2-yl)-3-[2-(4-methyl-1-oxophthalazin-2-yl)acetamido]propanoic acid
• 别名: 3-(2-furyl)-3-{[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]amino}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9247034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0689842
• LogD (pH = 7.4): -2.6877484
• Log P: 0.5129098
• 摩尔折射率: 91.1542 cm^3
• 极化性: 34.324806 Å^3
• 极化表面积: 112.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.29
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 6