2-(2,3-dihydro-1-benzofuran-7-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 836858
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(N2CCN(Cc3n(ccn3)C)CC2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: OC(=O)C(c1cccc2c1OCC2)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H24N4O3/c1-21-7-6-20-16(21)13-22-8-10-23(11-9-22)17(19(24)25)15-4-2-3-14-5-12-26-18(14)15/h2-4,6-7,17H,5,8-13H2,1H3,(H,24,25)
• InChIKey: LSPNKTBCYNKSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-7-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: 2,3-dihydro-1-benzofuran-7-yl({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl})acetic acid
• 别名: 2,3-dihydro-1-benzofuran-7-yl{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.2284958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9459822
• LogD (pH = 7.4): -1.470347
• Log P: -1.4485624
• 摩尔折射率: 98.0446 cm^3
• 极化性: 37.7816 Å^3
• 极化表面积: 70.83 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: 1
• Log P: 1.17
• LOG S: -4.87
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5