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

• ChemBase编号: 703450
• 分子式: C23H40N2O4
• 平均质量: 408.5747
• 单一同位素质量: 408.29880777
• SMILES: N(Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)(C(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1ccc(c(c1)OC)OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C23H40N2O4/c1-19(2)25(13-14-26)16-20-9-10-22(23(15-20)28-3)29-18-21(27)17-24-11-7-5-4-6-8-12-24/h9-10,15,19,21,26-27H,4-8,11-14,16-18H2,1-3H3
• InChIKey: NMHLFBMCTZWZDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065986
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6903946
• LogD (pH = 7.4): -0.6885709
• Log P: 2.810394
• 摩尔折射率: 118.3124 cm^3
• 极化性: 46.547527 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 3.55
• LOG S: -1.44
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9