4-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 665823
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C18H20N2O5/c1-12-9-14(11-24-13-5-3-2-4-6-13)25-16(12)17(21)20-8-7-19-15(10-20)18(22)23/h2-6,9,15,19H,7-8,10-11H2,1H3,(H,22,23)
• InChIKey: DSNITRYPQVYAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]piperazine-2-carboxylic acid
• 别名: 4-[3-methyl-5-(phenoxymethyl)-2-furoyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.537835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9718832
• LogD (pH = 7.4): -1.0902786
• Log P: -0.9707443
• 摩尔折射率: 89.9005 cm^3
• 极化性: 34.486023 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -5.12
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 5