1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 605293
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: n1c(cc(o1)C)CN(Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(Cc1noc(c1)C)C)O
• InChI: InChI=1S/C22H34N4O3/c1-4-25-8-10-26(11-9-25)16-21(27)17-28-22-7-5-6-19(13-22)14-24(3)15-20-12-18(2)29-23-20/h5-7,12-13,21,27H,4,8-11,14-17H2,1-3H3
• InChIKey: PCDIMEVBWDJHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(5-methylisoxazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2074542
• LogD (pH = 7.4): 0.67112046
• Log P: 1.7192602
• 摩尔折射率: 116.5263 cm^3
• 极化性: 44.907352 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.53
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 10