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

• ChemBase编号: 817320
• 分子式: C17H23ClN2O2S
• 平均质量: 354.89472
• 单一同位素质量: 354.11687667
• SMILES: c1(nc(sc1C)C)C(N(Cc1c(cc(c(c1)OC)OC)Cl)C)C
• Canonical SMILES: COc1cc(CN(C(c2nc(sc2C)C)C)C)c(cc1OC)Cl
• InChI: InChI=1S/C17H23ClN2O2S/c1-10(17-11(2)23-12(3)19-17)20(4)9-13-7-15(21-5)16(22-6)8-14(13)18/h7-8,10H,9H2,1-6H3
• InChIKey: QSYZCFWACWVKEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4,5-dimethoxyphenyl)methyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: [(2-chloro-4,5-dimethoxyphenyl)methyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: (2-chloro-4,5-dimethoxybenzyl)[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2738779
• LogD (pH = 7.4): 3.9823549
• Log P: 4.005772
• 摩尔折射率: 95.6216 cm^3
• 极化性: 37.02406 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.36
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6