N,N-dimethyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 699126
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(C(=O)N2CC(CC2)N(C)C)noc(c1)CN1CCOCC1
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C15H24N4O3/c1-17(2)12-3-4-19(10-12)15(20)14-9-13(22-16-14)11-18-5-7-21-8-6-18/h9,12H,3-8,10-11H2,1-2H3
• InChIKey: UZBWIEYUVNXYES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.635409
• LogD (pH = 7.4): -1.7970818
• Log P: -0.3686222
• 摩尔折射率: 84.0802 cm^3
• 极化性: 31.743364 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -3.1
• LOG S: -0.11
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4