2-(3-methoxyphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 530758
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C18H21N3O5/c1-24-12-5-4-6-13(9-12)25-11-16-20-15(10-26-16)18(23)21-14-7-2-3-8-19-17(14)22/h4-6,9-10,14H,2-3,7-8,11H2,1H3,(H,19,22)(H,21,23)/t14-/m0/s1
• InChIKey: HXLDLJLRRMHSMR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-methoxyphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-methoxyphenoxy)methyl]-N-[(3S)-2-oxo-3-azepanyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81464005
• LogD (pH = 7.4): 0.8146342
• Log P: 0.8146401
• 摩尔折射率: 91.9273 cm^3
• 极化性: 35.402298 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.14
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 5