N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 848263
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)Cn1c(=O)ccc2c1cccc2)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C19H19N3O3/c1-21(11-15-10-17(25-20-15)14-6-7-14)19(24)12-22-16-5-3-2-4-13(16)8-9-18(22)23/h2-5,8-10,14H,6-7,11-12H2,1H3
• InChIKey: SMFDLLDCBHGCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(2-oxoquinolin-1-yl)acetamide
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methyl-2-(2-oxoquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.2427635
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3734214
• LogD (pH = 7.4): 1.3734223
• Log P: 1.3734223
• 摩尔折射率: 93.9708 cm^3
• 极化性: 35.035473 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.95
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5