methyl 4-(5-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 428391
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1c(noc1CN(CC1Oc2c(C1)cccc2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C21H21N3O4/c1-24(12-17-11-16-5-3-4-6-18(16)27-17)13-19-22-20(23-28-19)14-7-9-15(10-8-14)21(25)26-2/h3-10,17H,11-13H2,1-2H3
• InChIKey: UZZWDKIPPAXQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.49
• LOG S: -3.58
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7

JChem

• LogD (pH = 5.5): 2.4231884
• LogD (pH = 7.4): 3.8297496
• Log P: 3.9940531
• 摩尔折射率: 115.5122 cm^3
• 极化性: 40.33776 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0