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

• ChemBase编号: 755740
• 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(C(C)C)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN(Cc1nocc1)C
• InChI: InChI=1S/C20H31N3O4/c1-15(2)23(4)13-18(24)14-26-20-10-16(6-7-19(20)25-5)11-22(3)12-17-8-9-27-21-17/h6-10,15,18,24H,11-14H2,1-5H3
• InChIKey: VGOUNITTXJJXCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4253793
• LogD (pH = 7.4): 0.019170973
• Log P: 1.931483
• 摩尔折射率: 106.2085 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.03
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 9