4-({[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]amino}methyl)hepta-1,6-dien-4-ol

• ChemBase编号: 588748
• 分子式: C26H42N2O4
• 平均质量: 446.62268
• 单一同位素质量: 446.31445783
• SMILES: N(CC(COc1c(cc(cc1)CNCC(O)(CC=C)CC=C)OC)O)(C1CCCCC1)C
• Canonical SMILES: C=CCC(CC=C)(CNCc1ccc(c(c1)OC)OCC(CN(C1CCCCC1)C)O)O
• InChI: InChI=1S/C26H42N2O4/c1-5-14-26(30,15-6-2)20-27-17-21-12-13-24(25(16-21)31-4)32-19-23(29)18-28(3)22-10-8-7-9-11-22/h5-6,12-13,16,22-23,27,29-30H,1-2,7-11,14-15,17-20H2,3-4H3
• InChIKey: OXNAQDOJOZDSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]amino}methyl)hepta-1,6-dien-4-ol
• IUPAC传统名: 4-({[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]amino}methyl)hepta-1,6-dien-4-ol
• 别名: 4-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxybenzyl)amino]methyl}-1,6-heptadien-4-ol

理论计算性质

JChem

• Acid pKa: 13.870767
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8477933
• LogD (pH = 7.4): -0.5622413
• Log P: 3.737088
• 摩尔折射率: 130.9157 cm^3
• 极化性: 51.596355 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.74
• LOG S: -3.14
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 14