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

• ChemBase编号: 555870
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1c(N2CCOCC2)cccc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1ccccc1N1CCOCC1)C)C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13(18-14(2)25-15(3)20-18)21(4)19(23)16-7-5-6-8-17(16)22-9-11-24-12-10-22/h5-8,13H,9-12H2,1-4H3
• InChIKey: JSXGKUFRTIPBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(morpholin-4-yl)benzamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(4-morpholinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.959926
• LogD (pH = 7.4): 2.9631677
• Log P: 2.9632092
• 摩尔折射率: 101.7226 cm^3
• 极化性: 38.0553 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.55
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4