2-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 399745
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1csc(n1)CN(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O2S/c1-5-9-21(11-14-7-6-8-15(10-14)23-4)18(22)16-13-24-17(19-16)12-20(2)3/h5-8,10,13H,1,9,11-12H2,2-4H3
• InChIKey: WGVMFFIIYXCYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1,3-thiazole-4-carboxamide
• 别名: N-allyl-2-[(dimethylamino)methyl]-N-(3-methoxybenzyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8513927
• LogD (pH = 7.4): 2.6020195
• Log P: 2.6284962
• 摩尔折射率: 97.8744 cm^3
• 极化性: 37.23616 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.47
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8