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

• ChemBase编号: 551748
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N[C@@H]1[C@H](O)CCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N[C@H]1CCC[C@H]1O)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-22(11-10-14-6-3-2-4-7-14)13-15-12-17(21-25-15)19(24)20-16-8-5-9-18(16)23/h2-4,6-7,12,16,18,23H,5,8-11,13H2,1H3,(H,20,24)/t16-,18+/m0/s1
• InChIKey: MRQLZILYAQWGMO-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.305102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29595596
• LogD (pH = 7.4): 1.4277933
• Log P: 1.9522884
• 摩尔折射率: 96.6656 cm^3
• 极化性: 36.66968 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: 0.51
• LOG S: -2.14
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7