N-[(3S)-2-oxoazepan-3-yl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 357390
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N[C@@H]2C(=O)NCCCC2)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c22-17-15(8-4-5-11-19-17)20-18(23)16-12-14(21-24-16)10-9-13-6-2-1-3-7-13/h1-3,6-7,12,15H,4-5,8-11H2,(H,19,22)(H,20,23)/t15-/m0/s1
• InChIKey: DMTYCJKEHYQBLD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-3-(2-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.559839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6994253
• LogD (pH = 7.4): 1.6994
• Log P: 1.6994265
• 摩尔折射率: 89.9578 cm^3
• 极化性: 33.833237 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.44
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5