N-(1,4-dioxan-2-ylmethyl)-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 507285
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NCC1OCCOC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC1COCCO1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-22(8-7-15-5-3-2-4-6-15)13-16-11-18(21-26-16)19(23)20-12-17-14-24-9-10-25-17/h2-6,11,17H,7-10,12-14H2,1H3,(H,20,23)
• InChIKey: GXJRKMUOKMHWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-5-{[methyl(2-phenylethyl)amino]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1847925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7815531
• LogD (pH = 7.4): 0.94221705
• Log P: 1.4667813
• 摩尔折射率: 98.6791 cm^3
• 极化性: 37.45464 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.38
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8