3-[4-(dimethylamino)phenyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 399443
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(csc1C)CN(C(=O)CCc1ccc(N(C)C)cc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H23N3OS/c1-13-18-15(12-22-13)11-20(4)17(21)10-7-14-5-8-16(9-6-14)19(2)3/h5-6,8-9,12H,7,10-11H2,1-4H3
• InChIKey: RTUPJRZMTAEECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-[4-(dimethylamino)phenyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2889862
• LogD (pH = 7.4): 2.3903632
• Log P: 2.3918188
• 摩尔折射率: 91.7503 cm^3
• 极化性: 34.690277 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: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.44
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6