N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 728353
• 分子式: C19H26N4O5
• 平均质量: 390.43354
• 单一同位素质量: 390.19031995
• SMILES: c1(C(=O)N2C(CC(=O)NCc3onc(c3)CC)COCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1noc(c1)CNC(=O)CC1COCCN1C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C19H26N4O5/c1-4-13-8-15(28-22-13)10-20-16(24)9-14-11-26-7-6-23(14)19(25)18-12(3)21-17(5-2)27-18/h8,14H,4-7,9-11H2,1-3H3,(H,20,24)
• InChIKey: UBOXYTIYARJLNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.970238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.097980715
• LogD (pH = 7.4): -0.09797782
• Log P: -0.09797673
• 摩尔折射率: 100.5739 cm^3
• 极化性: 37.916744 Å^3
• 极化表面积: 110.7 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: 7
• 质子供体: 1
• Log P: -1.96
• LOG S: -1.68
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 7