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

• ChemBase编号: 504127
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(scc1CN(C(=O)C(N1CCOCC1)(C)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)C(N1CCOCC1)(C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c1-19(2,22-9-11-24-12-10-22)18(23)21(3)13-16-14-25-17(20-16)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
• InChIKey: UBRFWNABINKWSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9851065
• LogD (pH = 7.4): 2.56528
• Log P: 2.5811
• 摩尔折射率: 110.3704 cm^3
• 极化性: 39.488247 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.88
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5