N-[2-(dimethylamino)ethyl]-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 749388
• 分子式: C15H21N3OS2
• 平均质量: 323.47674
• 单一同位素质量: 323.11260431
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1csc(n1)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C15H21N3OS2/c1-11-5-6-13(21-11)9-18(8-7-17(3)4)15(19)14-10-20-12(2)16-14/h5-6,10H,7-9H2,1-4H3
• InChIKey: VDPUYDCWJYDSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-methyl-N-[(5-methyl-2-thienyl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1130268
• LogD (pH = 7.4): 1.6424465
• Log P: 2.7408059
• 摩尔折射率: 88.7848 cm^3
• 极化性: 33.475845 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6