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

• ChemBase编号: 621415
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(noc(c1)CCC)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O3/c1-2-3-13-9-14(20-24-13)16(22)17-10-12-8-15(19-11-18-12)21-4-6-23-7-5-21/h8-9,11H,2-7,10H2,1H3,(H,17,22)
• InChIKey: ZTMADMIHYPPYKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.240797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3060822
• LogD (pH = 7.4): 1.3307167
• Log P: 1.3310459
• 摩尔折射率: 89.9491 cm^3
• 极化性: 32.798557 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.69
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6