3-[4-(dimethylamino)phenyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

• ChemBase编号: 354702
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c(c(sc1)CCN(C(=O)CCc1ccc(N(C)C)cc1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H25N3OS/c1-14-17(23-13-19-14)11-12-21(4)18(22)10-7-15-5-8-16(9-6-15)20(2)3/h5-6,8-9,13H,7,10-12H2,1-4H3
• InChIKey: UHCMZQIJNUECQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• 别名: 3-[4-(dimethylamino)phenyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.637575
• LogD (pH = 7.4): 2.7383058
• Log P: 2.7397528
• 摩尔折射率: 97.0728 cm^3
• 极化性: 36.53065 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: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.72
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7