1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(propan-2-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 789214
• 分子式: C23H40N2O4
• 平均质量: 408.5747
• 单一同位素质量: 408.29880777
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCCOC(C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCOC(C)C
• InChI: InChI=1S/C23H40N2O4/c1-19(2)28-14-11-24-16-20-9-10-22(27-3)23(15-20)29-18-21(26)17-25-12-7-5-4-6-8-13-25/h9-10,15,19,21,24,26H,4-8,11-14,16-18H2,1-3H3
• InChIKey: SMSIOQVABUKJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(propan-2-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-(5-{[(2-isopropoxyethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• 别名: 1-(1-azocanyl)-3-(5-{[(2-isopropoxyethyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07911
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.268871
• LogD (pH = 7.4): -0.36527538
• Log P: 3.0704727
• 摩尔折射率: 117.7689 cm^3
• 极化性: 46.620525 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.63
• LOG S: -2.82
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10