2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase编号: 731970
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(onc1C)C)CC(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H23N3O2/c1-13-16(14(2)23-20-13)12-18(22)19-9-11-21-10-5-7-15-6-3-4-8-17(15)21/h3-4,6,8H,5,7,9-12H2,1-2H3,(H,19,22)
• InChIKey: NLBZABAUAGMJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-2-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.354059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0704944
• LogD (pH = 7.4): 2.116803
• Log P: 2.1174264
• 摩尔折射率: 91.6959 cm^3
• 极化性: 33.864197 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.54
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5