2-[(dimethylamino)methyl]-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 366799
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N(CCCOc1c(C)cccc1C)C)C
• InChI: InChI=1S/C19H27N3O2S/c1-14-8-6-9-15(2)18(14)24-11-7-10-22(5)19(23)16-13-25-17(20-16)12-21(3)4/h6,8-9,13H,7,10-12H2,1-5H3
• InChIKey: WMPBXWYSYMHVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-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): 2.2806356
• LogD (pH = 7.4): 3.034566
• Log P: 3.0612967
• 摩尔折射率: 103.1359 cm^3
• 极化性: 39.17235 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: 2.75
• LOG S: -4.18
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8