1-(azocan-1-yl)-3-[4-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 702095
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: c1(cn(nc1)C)CN(Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)CC
• Canonical SMILES: CCN(Cc1cnn(c1)C)Cc1ccc(c(c1)OC)OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C25H40N4O3/c1-4-28(18-22-15-26-27(2)16-22)17-21-10-11-24(25(14-21)31-3)32-20-23(30)19-29-12-8-6-5-7-9-13-29/h10-11,14-16,23,30H,4-9,12-13,17-20H2,1-3H3
• InChIKey: GHQWDKFJWWBOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[4-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[4-({ethyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[4-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.449614
• LogD (pH = 7.4): 0.6579207
• Log P: 3.2362542
• 摩尔折射率: 141.1173 cm^3
• 极化性: 50.405807 Å^3
• 极化表面积: 62.99 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: 7
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.09
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9