1-(azocan-1-yl)-3-[2-methoxy-4-(1,2-oxazinan-2-ylmethyl)phenoxy]propan-2-ol

• ChemBase编号: 692454
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(OCCCC1)Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN1CCCCO1
• InChI: InChI=1S/C22H36N2O4/c1-26-22-15-19(16-24-13-7-8-14-28-24)9-10-21(22)27-18-20(25)17-23-11-5-3-2-4-6-12-23/h9-10,15,20,25H,2-8,11-14,16-18H2,1H3
• InChIKey: RMODLAJANZUCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-4-(1,2-oxazinan-2-ylmethyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-4-(1,2-oxazinan-2-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-4-(1,2-oxazinan-2-ylmethyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079111
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6092229
• LogD (pH = 7.4): 0.7562969
• Log P: 2.7459755
• 摩尔折射率: 111.3459 cm^3
• 极化性: 44.049446 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -2.19
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7