2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]acetic acid

• ChemBase编号: 679937
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: n1c(noc1C(C)C)CN(C(c1cc2c(OCCO2)cc1)C(=O)O)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C(=O)O)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C17H21N3O5/c1-10(2)16-18-14(19-25-16)9-20(3)15(17(21)22)11-4-5-12-13(8-11)24-7-6-23-12/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,21,22)
• InChIKey: LZFDRTJYNDBLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl({[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino})acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8055654
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8041634
• LogD (pH = 7.4): -0.7965473
• Log P: 1.6957059
• 摩尔折射率: 89.7695 cm^3
• 极化性: 34.27519 Å^3
• 极化表面积: 97.92 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: 8
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.17
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 6