{4-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]morpholin-2-yl}methanamine

• ChemBase编号: 530763
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: c1(C(=O)N2CC(OCC2)CN)noc(c1)CN1CCOCC1
• Canonical SMILES: NCC1OCCN(C1)C(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C14H22N4O4/c15-8-12-10-18(3-6-21-12)14(19)13-7-11(22-16-13)9-17-1-4-20-5-2-17/h7,12H,1-6,8-10,15H2
• InChIKey: RSXQUIZJLHBJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]morpholin-2-yl}methanamine
• IUPAC传统名: {4-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]morpholin-2-yl}methanamine
• 别名: 1-(4-{[5-(morpholin-4-ylmethyl)isoxazol-3-yl]carbonyl}morpholin-2-yl)methanamine

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -3.97
• LOG S: 0.51
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -4.378019
• LogD (pH = 7.4): -2.9291556
• Log P: -1.2911857
• 摩尔折射率: 80.189 cm^3
• 极化性: 30.647509 Å^3
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6