3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 696963
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: C1(ON=C(C1)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(C1ON=C(C1)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H19N5O3/c1-10-6-12(22-18-10)14(20)15-8-11-7-13(17-9-16-11)19-2-4-21-5-3-19/h7,9,12H,2-6,8H2,1H3,(H,15,20)
• InChIKey: YIRLWMFHLRLZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.658991
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.12154718
• LogD (pH = 7.4): -0.09517716
• Log P: -0.09482929
• 摩尔折射率: 79.7592 cm^3
• 极化性: 30.040665 Å^3
• 极化表面积: 88.94 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: 1
• Log P: -1.17
• LOG S: -1.74
• 极化表面积: 88.94 Å^2
• 可自由旋转的化学键: 4