1-(2-methoxy-6-{[(prop-2-en-1-yl)(prop-2-yn-1-yl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 520690
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1cccc(c1OCC(CN1CCOCC1)O)OC)CC#C
• InChI: InChI=1S/C21H30N2O4/c1-4-9-22(10-5-2)15-18-7-6-8-20(25-3)21(18)27-17-19(24)16-23-11-13-26-14-12-23/h1,5-8,19,24H,2,9-17H2,3H3
• InChIKey: FMXSYEZPRUUPRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-6-{[(prop-2-en-1-yl)(prop-2-yn-1-yl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-6-{[prop-2-en-1-yl(prop-2-yn-1-yl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-{[allyl(2-propyn-1-yl)amino]methyl}-6-methoxyphenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.560516
• LogD (pH = 7.4): 1.5884035
• Log P: 1.7284421
• 摩尔折射率: 107.3261 cm^3
• 极化性: 41.5984 Å^3
• 极化表面积: 54.4 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: 2.27
• LOG S: -0.51
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11