5-propyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 652152
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(noc(c1)CCC)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H25N3O2/c1-2-7-16-14-17(21-24-16)19(23)20-11-6-13-22-12-5-9-15-8-3-4-10-18(15)22/h3-4,8,10,14H,2,5-7,9,11-13H2,1H3,(H,20,23)
• InChIKey: BFFXHXIFXGBGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.415515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1274903
• LogD (pH = 7.4): 3.41359
• Log P: 3.418792
• 摩尔折射率: 96.6714 cm^3
• 极化性: 35.579784 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.2
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7