{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase编号: 317714
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(nc(c(o1)C)CN(C(c1nc(sc1C)C)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN(C(c1nc(sc1C)C)C)C)C)OC
• InChI: InChI=1S/C21H27N3O3S/c1-12(20-14(3)28-15(4)22-20)24(5)11-18-13(2)27-21(23-18)17-10-16(25-6)8-9-19(17)26-7/h8-10,12H,11H2,1-7H3
• InChIKey: QSUNNGSEVONLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: N-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.90329
• LogD (pH = 7.4): 3.6250718
• Log P: 3.6494224
• 摩尔折射率: 121.2553 cm^3
• 极化性: 43.168903 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.46
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5