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

• ChemBase编号: 602827
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(Cc2cc(c(OCC(CN3CCCCCC3)O)cc2)OC)CCCOCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCC1)O)CN1CCCOCC1
• InChI: InChI=1S/C22H36N2O4/c1-26-22-15-19(16-24-11-6-13-27-14-12-24)7-8-21(22)28-18-20(25)17-23-9-4-2-3-5-10-23/h7-8,15,20,25H,2-6,9-14,16-18H2,1H3
• InChIKey: TVIUTONYCYTJKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.292189
• LogD (pH = 7.4): -0.102498785
• Log P: 2.1240036
• 摩尔折射率: 112.1916 cm^3
• 极化性: 44.04978 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: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.2
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8