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

• ChemBase编号: 415122
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)CN(C(c2nocc2)C)C)c2c(cc(cc2)C)CCC1
• Canonical SMILES: CN(C(c1nocc1)C)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C18H23N3O2/c1-13-6-7-17-15(11-13)5-4-9-21(17)18(22)12-20(3)14(2)16-8-10-23-19-16/h6-8,10-11,14H,4-5,9,12H2,1-3H3
• InChIKey: YIQQJQFGLOJZEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.539816
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.338746
• LogD (pH = 7.4): 2.69651
• Log P: 2.703654
• 摩尔折射率: 90.444 cm^3
• 极化性: 34.388577 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.78
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4