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

• ChemBase编号: 352019
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCN1CCCc2c1cccc2)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)12-16-13-18(24-21-16)19(23)20-9-11-22-10-5-7-15-6-3-4-8-17(15)22/h3-4,6,8,13-14H,5,7,9-12H2,1-2H3,(H,20,23)
• InChIKey: XMNORWKGJMERKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.447988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.243041
• LogD (pH = 7.4): 3.2891684
• Log P: 3.2898245
• 摩尔折射率: 96.1488 cm^3
• 极化性: 35.577282 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.04
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6