1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 550047
• 分子式: C23H38N2O3
• 平均质量: 390.55942
• 单一同位素质量: 390.28824309
• SMILES: N(CC(COc1c(cc(CN(CC(=C)C)C)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(CC(=C)C)C
• InChI: InChI=1S/C23H38N2O3/c1-18(2)14-24(3)15-19-11-12-22(23(13-19)27-5)28-17-21(26)16-25(4)20-9-7-6-8-10-20/h11-13,20-21,26H,1,6-10,14-17H2,2-5H3
• InChIKey: ISFJEZTVFRHGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(2-methyl-2-propen-1-yl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5547564
• LogD (pH = 7.4): 0.29212433
• Log P: 3.7614913
• 摩尔折射率: 115.9676 cm^3
• 极化性: 45.698227 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -2.64
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10