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

• ChemBase编号: 378419
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c1(C(N(Cc2nc(sc2)C)C)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: CN(C(c1cccc2c1OCC2)C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C16H18N2O3S/c1-10-17-12(9-22-10)8-18(2)14(16(19)20)13-5-3-4-11-6-7-21-15(11)13/h3-5,9,14H,6-8H2,1-2H3,(H,19,20)
• InChIKey: DLXUTHHPYHEVCF-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-methyl-1,3-thiazol-4-yl)methyl]amino}acetic acid
• IUPAC传统名: 2,3-dihydro-1-benzofuran-7-yl({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino})acetic acid
• 别名: 2,3-dihydro-1-benzofuran-7-yl{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.154539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50286704
• LogD (pH = 7.4): -1.0038946
• Log P: 0.83959407
• 摩尔折射率: 83.9429 cm^3
• 极化性: 32.43976 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.95
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5