2-[4-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carbonyl)morpholin-3-yl]-N-(pyridin-3-yl)acetamide

• ChemBase编号: 424324
• 分子式: C20H20N4O5
• 平均质量: 396.3966
• 单一同位素质量: 396.14336976
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N1C(CC(=O)Nc3cnccc3)COCC1)c2)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1ccc2c(c1)n(C)c(=O)o2)Nc1cccnc1
• InChI: InChI=1S/C20H20N4O5/c1-23-16-9-13(4-5-17(16)29-20(23)27)19(26)24-7-8-28-12-15(24)10-18(25)22-14-3-2-6-21-11-14/h2-6,9,11,15H,7-8,10,12H2,1H3,(H,22,25)
• InChIKey: HMKYICMXRBHIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carbonyl)morpholin-3-yl]-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-[4-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)morpholin-3-yl]-N-(pyridin-3-yl)acetamide
• 别名: 2-{4-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)carbonyl]-3-morpholinyl}-N-3-pyridinylacetamide

理论计算性质

JChem

• Acid pKa: 12.65962
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23797852
• LogD (pH = 7.4): 0.26620004
• Log P: 0.26657724
• 摩尔折射率: 103.901 cm^3
• 极化性: 38.980732 Å^3
• 极化表面积: 101.07 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: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.72
• 极化表面积: 106.67 Å^2
• 可自由旋转的化学键: 4