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

• ChemBase编号: 321844
• 分子式: C26H42N2O3
• 平均质量: 430.62328
• 单一同位素质量: 430.31954321
• SMILES: N(C(C1CC1)C1CC1)(Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C26H42N2O3/c1-27(26(21-9-10-21)22-11-12-22)17-20-8-13-24(25(16-20)30-2)31-19-23(29)18-28-14-6-4-3-5-7-15-28/h8,13,16,21-23,26,29H,3-7,9-12,14-15,17-19H2,1-2H3
• InChIKey: PWRSJBQUKGPAJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4608445
• LogD (pH = 7.4): -0.13461396
• Log P: 4.348035
• 摩尔折射率: 126.4069 cm^3
• 极化性: 50.0029 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: 4.96
• LOG S: -2.87
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10