N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-{4-[(6-methylpyridin-2-yl)methyl]morpholin-3-yl}acetamide

• ChemBase编号: 451267
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(CN(C(=O)CC2N(Cc3nc(ccc3)C)CCOC2)C)c(onc1C)C
• Canonical SMILES: Cc1cccc(n1)CN1CCOCC1CC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H28N4O3/c1-14-6-5-7-17(21-14)11-24-8-9-26-13-18(24)10-20(25)23(4)12-19-15(2)22-27-16(19)3/h5-7,18H,8-13H2,1-4H3
• InChIKey: IVUCQLMYHPKEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-{4-[(6-methylpyridin-2-yl)methyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-{4-[(6-methylpyridin-2-yl)methyl]morpholin-3-yl}acetamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methyl-2-{4-[(6-methyl-2-pyridinyl)methyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07061977
• LogD (pH = 7.4): 0.5105421
• Log P: 0.5264344
• 摩尔折射率: 103.4532 cm^3
• 极化性: 39.581173 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: -0.01
• LOG S: -1.92
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6