{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 577820
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(noc1CN(Cc1n(ccn1)C)C(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1onc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H21N5O3/c1-12(2)23(9-16-19-6-7-22(16)3)10-17-20-18(21-26-17)13-4-5-14-15(8-13)25-11-24-14/h4-8,12H,9-11H2,1-3H3
• InChIKey: HWMOFTKKROYKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.925489
• LogD (pH = 7.4): 2.6398523
• Log P: 2.6666074
• 摩尔折射率: 106.6803 cm^3
• 极化性: 37.096428 Å^3
• 极化表面积: 78.44 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: 0
• Log P: 1.53
• LOG S: -1.22
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 5