{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 615539
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN(C(c1nc(cs1)C)C)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C20H23N3O4S/c1-11-9-28-20(21-11)12(2)23(4)8-15-13(3)27-19(22-15)14-6-16(24-5)18-17(7-14)25-10-26-18/h6-7,9,12H,8,10H2,1-5H3
• InChIKey: QJDBTXHJTIZFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.048724
• LogD (pH = 7.4): 2.7608037
• Log P: 2.7844665
• 摩尔折射率: 115.5027 cm^3
• 极化性: 41.379585 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.35
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5