2-(1-benzofuran-2-yl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 626164
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(C(N2CCN(Cc3nc(sc3)C)CC2)C(=O)O)oc2c(c1)cccc2
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(c1cc2c(o1)cccc2)C(=O)O
• InChI: InChI=1S/C19H21N3O3S/c1-13-20-15(12-26-13)11-21-6-8-22(9-7-21)18(19(23)24)17-10-14-4-2-3-5-16(14)25-17/h2-5,10,12,18H,6-9,11H2,1H3,(H,23,24)
• InChIKey: LVHVYYJGJMVPIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6559954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28773767
• LogD (pH = 7.4): -0.9074567
• Log P: -0.2832908
• 摩尔折射率: 98.9388 cm^3
• 极化性: 39.554893 Å^3
• 极化表面积: 69.81 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: 1.98
• LOG S: -5.67
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5