1-(azocan-1-yl)-3-[2-methoxy-4-({[(3-methyloxetan-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 755089
• 分子式: C23H38N2O4
• 平均质量: 406.55882
• 单一同位素质量: 406.28315771
• SMILES: C1(COC1)(CNCc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(CNCC2(C)COC2)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C23H38N2O4/c1-23(17-28-18-23)16-24-13-19-8-9-21(22(12-19)27-2)29-15-20(26)14-25-10-6-4-3-5-7-11-25/h8-9,12,20,24,26H,3-7,10-11,13-18H2,1-2H3
• InChIKey: DYCMRZZGWLDLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-4-({[(3-methyloxetan-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-4-({[(3-methyloxetan-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-4-({[(3-methyl-3-oxetanyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9476635
• LogD (pH = 7.4): -1.4202923
• Log P: 2.5665305
• 摩尔折射率: 115.7396 cm^3
• 极化性: 45.891315 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.39
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9