1-(2-chloroprop-2-en-1-yl)-7-methyl-3-({[3-(morpholin-4-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 645728
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CNCCCN1CCOCC1)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1c(=O)c(CNCCCN2CCOCC2)cc2c1cc(C)cc2
• InChI: InChI=1S/C21H28ClN3O2/c1-16-4-5-18-13-19(21(26)25(15-17(2)22)20(18)12-16)14-23-6-3-7-24-8-10-27-11-9-24/h4-5,12-13,23H,2-3,6-11,14-15H2,1H3
• InChIKey: AUHARPOFDXVZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-7-methyl-3-({[3-(morpholin-4-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-7-methyl-3-({[3-(morpholin-4-yl)propyl]amino}methyl)quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-7-methyl-3-({[3-(4-morpholinyl)propyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5735238
• LogD (pH = 7.4): 0.47519705
• Log P: 2.2432244
• 摩尔折射率: 111.8381 cm^3
• 极化性: 42.771145 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.33
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 8