1-[cyclohexyl(methyl)amino]-3-(2-{[(prop-2-en-1-yl)(prop-2-yn-1-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 383812
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: c1(c(OCC(CN(C2CCCCC2)C)O)cccc1)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1ccccc1OCC(CN(C1CCCCC1)C)O)CC#C
• InChI: InChI=1S/C23H34N2O2/c1-4-15-25(16-5-2)17-20-11-9-10-14-23(20)27-19-22(26)18-24(3)21-12-7-6-8-13-21/h1,5,9-11,14,21-22,26H,2,6-8,12-13,15-19H2,3H3
• InChIKey: SWXZIZOVZZEPQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0013024
• LogD (pH = 7.4): 1.4342024
• Log P: 3.9038844
• 摩尔折射率: 112.8026 cm^3
• 极化性: 43.93989 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -2.09
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 12