({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]methylamine

• ChemBase编号: 477479
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(nnc(o1)CC)CN(Cc1cc(c(cc1C)C)CN1CCN(CC1)C)C
• Canonical SMILES: CCc1nnc(o1)CN(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)C
• InChI: InChI=1S/C21H33N5O/c1-6-20-22-23-21(27-20)15-25(5)13-18-12-19(17(3)11-16(18)2)14-26-9-7-24(4)8-10-26/h11-12H,6-10,13-15H2,1-5H3
• InChIKey: HAXGDOVPWYTIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]methylamine
• IUPAC传统名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]methylamine
• 别名: 1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6040455
• LogD (pH = 7.4): 1.1287774
• Log P: 2.3326817
• 摩尔折射率: 113.2087 cm^3
• 极化性: 42.582672 Å^3
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.61
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 7