1-(2-methoxy-5-{[(prop-2-en-1-yl)(prop-2-yn-1-yl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 555402
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(CC(COc2c(ccc(c2)CN(CC#C)CC=C)OC)O)CCN(CC1)C
• Canonical SMILES: C=CCN(Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC)CC#C
• InChI: InChI=1S/C22H33N3O3/c1-5-9-24(10-6-2)16-19-7-8-21(27-4)22(15-19)28-18-20(26)17-25-13-11-23(3)12-14-25/h1,6-8,15,20,26H,2,9-14,16-18H2,3-4H3
• InChIKey: SRSZJCAJVDPURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[(prop-2-en-1-yl)(prop-2-yn-1-yl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{[prop-2-en-1-yl(prop-2-yn-1-yl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(5-{[allyl(2-propyn-1-yl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6601474
• LogD (pH = 7.4): 0.7050093
• Log P: 1.7940621
• 摩尔折射率: 114.3017 cm^3
• 极化性: 44.27877 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -0.18
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 11