N-[(1S,2S)-2-hydroxycyclohexyl]-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 437352
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N[C@H]1CCCC[C@@H]1O)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-23(12-11-15-7-3-2-4-8-15)14-16-13-18(22-26-16)20(25)21-17-9-5-6-10-19(17)24/h2-4,7-8,13,17,19,24H,5-6,9-12,14H2,1H3,(H,21,25)/t17-,19-/m0/s1
• InChIKey: OCXFEZGINLXTIR-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.305103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14861271
• LogD (pH = 7.4): 1.8723619
• Log P: 2.396857
• 摩尔折射率: 101.2666 cm^3
• 极化性: 38.50782 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.73
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7