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

• ChemBase编号: 370992
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: n1c(noc1CN(CC1Oc2c(OC1)cccc2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H21N3O5/c1-24(11-16-13-27-17-5-3-4-6-18(17)28-16)12-19-22-20(23-29-19)14-7-9-15(10-8-14)21(25)26-2/h3-10,16H,11-13H2,1-2H3
• InChIKey: MHFDARGOHDKJKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.36
• LOG S: -3.14
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 0

JChem

• 摩尔折射率: 116.6968 cm^3
• 极化性: 41.108727 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4557722
• LogD (pH = 7.4): 3.5279603
• Log P: 3.592556