2-[(dimethylamino)methyl]-N-ethyl-N-{[4-(propan-2-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 647342
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N(Cc1ccc(cc1)C(C)C)CC
• Canonical SMILES: CCN(C(=O)c1csc(n1)CN(C)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H27N3OS/c1-6-22(11-15-7-9-16(10-8-15)14(2)3)19(23)17-13-24-18(20-17)12-21(4)5/h7-10,13-14H,6,11-12H2,1-5H3
• InChIKey: GPFJOMOJLAFJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-ethyl-N-{[4-(propan-2-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-ethyl-N-[(4-isopropylphenyl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-ethyl-N-(4-isopropylbenzyl)-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): 2.8783507
• LogD (pH = 7.4): 3.6301668
• Log P: 3.6567347
• 摩尔折射率: 101.1879 cm^3
• 极化性: 38.56053 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.55
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7