2-{[3-(1H-imidazol-1-yl)propyl]amino}-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 837488
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(c2c(cc(cc2)C)CCC1)C(=O)CNCCCn1cncc1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CNCCCn1cncc1
• InChI: InChI=1S/C18H24N4O/c1-15-5-6-17-16(12-15)4-2-10-22(17)18(23)13-19-7-3-9-21-11-8-20-14-21/h5-6,8,11-12,14,19H,2-4,7,9-10,13H2,1H3
• InChIKey: MOQDJCBYGBOVEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.634577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.003701
• LogD (pH = 7.4): -0.04054986
• Log P: 1.548238
• 摩尔折射率: 91.9289 cm^3
• 极化性: 35.14417 Å^3
• 极化表面积: 50.16 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: 2.27
• LOG S: -3.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6