ethyl 2-[4-(5-methylpyridine-3-carbonyl)morpholin-3-yl]acetate

• ChemBase编号: 525512
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: C(=O)(N1C(CC(=O)OCC)COCC1)c1cc(cnc1)C
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1cncc(c1)C
• InChI: InChI=1S/C15H20N2O4/c1-3-21-14(18)7-13-10-20-5-4-17(13)15(19)12-6-11(2)8-16-9-12/h6,8-9,13H,3-5,7,10H2,1-2H3
• InChIKey: BWISSLQUXVUCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(5-methylpyridine-3-carbonyl)morpholin-3-yl]acetate
• IUPAC传统名: ethyl 2-[4-(5-methylpyridine-3-carbonyl)morpholin-3-yl]acetate
• 别名: ethyl {4-[(5-methyl-3-pyridinyl)carbonyl]-3-morpholinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61117893
• LogD (pH = 7.4): 0.625762
• Log P: 0.6259519
• 摩尔折射率: 76.8605 cm^3
• 极化性: 29.545835 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.48
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 3