4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 391144
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C16H19N3O3/c1-10-2-3-11-7-12(16(21)18-13(11)6-10)8-19-4-5-22-14(9-19)15(17)20/h2-3,6-7,14H,4-5,8-9H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: SAFTZYPSNFLOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]morpholine-2-carboxamide
• 别名: 4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.553232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57842433
• LogD (pH = 7.4): 0.5276526
• Log P: 0.59858614
• 摩尔折射率: 84.9056 cm^3
• 极化性: 31.676193 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.75
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 3