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

• ChemBase编号: 787897
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H25N3O2/c1-14(2)16-13-18(24-21-16)19(23)20-10-6-12-22-11-5-8-15-7-3-4-9-17(15)22/h3-4,7,9,13-14H,5-6,8,10-12H2,1-2H3,(H,20,23)
• InChIKey: CVVNQKZIVGMHHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.451931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8698802
• LogD (pH = 7.4): 3.1559503
• Log P: 3.1611826
• 摩尔折射率: 96.4391 cm^3
• 极化性: 35.577076 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: 2.67
• LOG S: -3.87
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6