2-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 863704
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(c2c(cc(cc2)C)CCC1)C(=O)CNCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNCC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C18H25N3O2/c1-3-15-10-16(23-20-15)11-19-12-18(22)21-8-4-5-14-9-13(2)6-7-17(14)21/h6-7,9,16,19H,3-5,8,10-12H2,1-2H3
• InChIKey: NTCWJLLMLLMMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 17.631708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53432226
• LogD (pH = 7.4): 2.1941893
• Log P: 2.6021914
• 摩尔折射率: 90.0902 cm^3
• 极化性: 35.030167 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.92
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5