N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 844303
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCC1(ON=C(C1)C)C
• Canonical SMILES: CC1=NOC(C1)(C)CNC(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C16H21N3O3/c1-10-8-16(2,22-19-10)9-17-14(20)12-7-11-5-3-4-6-13(11)18-15(12)21/h7H,3-6,8-9H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: TWEDCNMDNKDZNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9643955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56176853
• LogD (pH = 7.4): 0.5703023
• Log P: 0.57051843
• 摩尔折射率: 83.2409 cm^3
• 极化性: 31.39841 Å^3
• 极化表面积: 79.79 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: 1.09
• LOG S: -2.34
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 3