2-(2,3-dihydro-1-benzofuran-7-yl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

• ChemBase编号: 744022
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(c2OCCc2ccc1)C(C(=O)O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(c1cccc2c1OCC2)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C17H20N2O3S/c1-11-14(23-10-18-11)6-8-19(2)15(17(20)21)13-5-3-4-12-7-9-22-16(12)13/h3-5,10,15H,6-9H2,1-2H3,(H,20,21)
• InChIKey: VCQFYWVXSLJTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-7-yl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid
• IUPAC传统名: 2,3-dihydro-1-benzofuran-7-yl({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino})acetic acid
• 别名: 2,3-dihydro-1-benzofuran-7-yl{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.1742299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30461243
• LogD (pH = 7.4): -0.31240565
• Log P: -0.3042519
• 摩尔折射率: 89.2654 cm^3
• 极化性: 34.195744 Å^3
• 极化表面积: 62.66 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: 2.54
• LOG S: -5.86
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6