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

• ChemBase编号: 559823
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c1(onc(c1)C)CN(Cc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN(Cc1onc(c1)C)C)O)CC
• InChI: InChI=1S/C21H33N3O4/c1-6-24(7-2)13-18(25)15-27-20-9-8-17(11-21(20)26-5)12-23(4)14-19-10-16(3)22-28-19/h8-11,18,25H,6-7,12-15H2,1-5H3
• InChIKey: WTSPMMMDWGJLDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2075682
• LogD (pH = 7.4): -0.23881
• Log P: 1.8416153
• 摩尔折射率: 111.5295 cm^3
• 极化性: 42.946434 Å^3
• 极化表面积: 71.2 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: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.59
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 8