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

• ChemBase编号: 772360
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(nocc1)C(N(Cc1cc(c(cc1C)C)CN1CCN(CC1)C)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN(C(c2ccon2)C)C)c(cc1C)C
• InChI: InChI=1S/C21H32N4O/c1-16-12-17(2)20(15-25-9-7-23(4)8-10-25)13-19(16)14-24(5)18(3)21-6-11-26-22-21/h6,11-13,18H,7-10,14-15H2,1-5H3
• InChIKey: FMGIKIJPPSFTDF-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)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9644754
• LogD (pH = 7.4): 2.1595986
• Log P: 3.4692564
• 摩尔折射率: 109.3022 cm^3
• 极化性: 41.704674 Å^3
• 极化表面积: 35.75 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: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.23
• 极化表面积: 35.75 Å^2
• 可自由旋转的化学键: 6