N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 762115
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O3/c1-21(2)18(8-10-23-11-9-18)13-19-17(22)15-12-16(24-20-15)14-6-4-3-5-7-14/h3-7,12H,8-11,13H2,1-2H3,(H,19,22)
• InChIKey: DYFCSKXEIXUGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.727854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.981837
• LogD (pH = 7.4): -0.44095197
• Log P: 1.2687837
• 摩尔折射率: 92.501 cm^3
• 极化性: 36.329575 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 0.92
• LOG S: -2.39
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5