1-(diethylamino)-3-[2-methoxy-5-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 551554
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: c1(nnc(o1)C)CN(Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC)C
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(Cc1nnc(o1)C)C)O)CC
• InChI: InChI=1S/C20H32N4O4/c1-6-24(7-2)12-17(25)14-27-19-10-16(8-9-18(19)26-5)11-23(4)13-20-22-21-15(3)28-20/h8-10,17,25H,6-7,11-14H2,1-5H3
• InChIKey: AJIXIAZGMYSSBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.535224
• LogD (pH = 7.4): -1.2794354
• Log P: 0.6033696
• 摩尔折射率: 110.3118 cm^3
• 极化性: 42.08753 Å^3
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.3
• LOG S: -1.12
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 8