2-(3-methyl-4-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2-oxopiperazin-1-yl)acetic acid

• ChemBase编号: 749982
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)c2cc(OCC(=C)C)ccc2)C(C(=O)N(CC(=O)O)CC1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCN(C(=O)C1C)CC(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-12(2)11-25-15-6-4-5-14(9-15)18(24)20-8-7-19(10-16(21)22)17(23)13(20)3/h4-6,9,13H,1,7-8,10-11H2,2-3H3,(H,21,22)
• InChIKey: YGOQIHROAIZARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2-oxopiperazin-1-yl)acetic acid
• IUPAC传统名: (3-methyl-4-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2-oxopiperazin-1-yl)acetic acid
• 别名: (3-methyl-4-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2-oxopiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4178836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9886742
• LogD (pH = 7.4): -2.3165333
• Log P: 1.0817935
• 摩尔折射率: 91.1474 cm^3
• 极化性: 34.90655 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.44
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6