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

• ChemBase编号: 756908
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: n1c(cco1)CN(Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC)C
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(Cc1nocc1)C)O)CC
• InChI: InChI=1S/C20H31N3O4/c1-5-23(6-2)14-18(24)15-26-20-11-16(7-8-19(20)25-4)12-22(3)13-17-9-10-27-21-17/h7-11,18,24H,5-6,12-15H2,1-4H3
• InChIKey: FWISNGRGYSMYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(2-methoxy-5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(2-methoxy-5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-(5-{[(3-isoxazolylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-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): -2.4822512
• LogD (pH = 7.4): -0.032736257
• Log P: 1.8717159
• 摩尔折射率: 106.5383 cm^3
• 极化性: 41.186104 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: 1.71
• LOG S: -0.97
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 8