2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid

• ChemBase编号: 581611
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: C(=O)(N1CCN(C(c2cc(C(=O)NC)ccc2)C(=O)O)CC1)c1occc1
• Canonical SMILES: CNC(=O)c1cccc(c1)C(N1CCN(CC1)C(=O)c1ccco1)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-20-17(23)14-5-2-4-13(12-14)16(19(25)26)21-7-9-22(10-8-21)18(24)15-6-3-11-27-15/h2-6,11-12,16H,7-10H2,1H3,(H,20,23)(H,25,26)
• InChIKey: CVACYXPZWIJMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid
• IUPAC传统名: [4-(furan-2-carbonyl)piperazin-1-yl][3-(methylcarbamoyl)phenyl]acetic acid
• 别名: [4-(2-furoyl)piperazin-1-yl]{3-[(methylamino)carbonyl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 2.9604723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.93475807
• LogD (pH = 7.4): -2.5096846
• Log P: -0.24356581
• 摩尔折射率: 97.7884 cm^3
• 极化性: 36.741516 Å^3
• 极化表面积: 103.09 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: 0.69
• LOG S: -4.57
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 5