2-{4-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]morpholin-3-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 516132
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C(CC(=O)N(Cc2onc(c2)C)C)COCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCOCC1CC(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C19H27N5O4/c1-4-17-20-5-6-23(17)12-19(26)24-7-8-27-13-15(24)10-18(25)22(3)11-16-9-14(2)21-28-16/h5-6,9,15H,4,7-8,10-13H2,1-3H3
• InChIKey: HDYFDTUDTFDPIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]morpholin-3-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{4-[2-(2-ethylimidazol-1-yl)acetyl]morpholin-3-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-{4-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-morpholinyl}-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6249433
• LogD (pH = 7.4): -0.8177513
• Log P: -0.6424928
• 摩尔折射率: 102.3452 cm^3
• 极化性: 38.975372 Å^3
• 极化表面积: 93.7 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: 6
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.78
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 7