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

• ChemBase编号: 649329
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(oc1C)c1cc2c(c(c1)OC)OCO2)C)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C21H25N3O4S/c1-11(19-13(3)29-14(4)22-19)24(5)9-16-12(2)28-21(23-16)15-7-17(25-6)20-18(8-15)26-10-27-20/h7-8,11H,9-10H2,1-6H3
• InChIKey: DRKFCQYVCYENGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6725152
• LogD (pH = 7.4): 3.4051895
• Log P: 3.4303272
• 摩尔折射率: 120.559 cm^3
• 极化性: 43.136265 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: 3.24
• LOG S: -2.98
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5