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

• ChemBase编号: 583586
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(N(Cc2n(ccn2)CC)C)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: CCn1ccnc1CN(C(c1cccc2c1OCC2)C(=O)O)C
• InChI: InChI=1S/C17H21N3O3/c1-3-20-9-8-18-14(20)11-19(2)15(17(21)22)13-6-4-5-12-7-10-23-16(12)13/h4-6,8-9,15H,3,7,10-11H2,1-2H3,(H,21,22)
• InChIKey: CNSUVZYJQSSMSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6396244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34924182
• LogD (pH = 7.4): -0.82899785
• Log P: 0.3987535
• 摩尔折射率: 86.7431 cm^3
• 极化性: 33.300076 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: 2.78
• LOG S: -5.94
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6