2-[4-(2,6-dimethylquinoline-3-carbonyl)morpholin-2-yl]ethan-1-amine

• ChemBase编号: 764121
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N2CC(OCC2)CCN)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: NCCC1OCCN(C1)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C18H23N3O2/c1-12-3-4-17-14(9-12)10-16(13(2)20-17)18(22)21-7-8-23-15(11-21)5-6-19/h3-4,9-10,15H,5-8,11,19H2,1-2H3
• InChIKey: XTNZESLLSURLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethylquinoline-3-carbonyl)morpholin-2-yl]ethan-1-amine
• IUPAC传统名: 2-[4-(2,6-dimethylquinoline-3-carbonyl)morpholin-2-yl]ethanamine
• 别名: (2-{4-[(2,6-dimethylquinolin-3-yl)carbonyl]morpholin-2-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.849036
• LogD (pH = 7.4): -1.1551244
• Log P: 1.177927
• 摩尔折射率: 90.0437 cm^3
• 极化性: 35.849354 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.94
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3