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

• ChemBase编号: 405433
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c2OCCc2ccc1)C(C(=O)O)N(CCc1cn(nc1)C)C
• Canonical SMILES: CN(C(c1cccc2c1OCC2)C(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C17H21N3O3/c1-19(8-6-12-10-18-20(2)11-12)15(17(21)22)14-5-3-4-13-7-9-23-16(13)14/h3-5,10-11,15H,6-9H2,1-2H3,(H,21,22)
• InChIKey: DNYSSDUBTWVIMJ-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-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetic acid
• IUPAC传统名: 2,3-dihydro-1-benzofuran-7-yl({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino})acetic acid
• 别名: 2,3-dihydro-1-benzofuran-7-yl{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 0.84711915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8017881
• LogD (pH = 7.4): -0.8094695
• Log P: -0.801887
• 摩尔折射率: 98.4744 cm^3
• 极化性: 33.219643 Å^3
• 极化表面积: 67.59 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: 1.81
• LOG S: -5.12
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6