5-(2-chloro-4-methoxyphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 778776
• 分子式: C18H20ClN3O5
• 平均质量: 393.8215
• 单一同位素质量: 393.10914844
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C18H20ClN3O5/c1-25-11-5-6-16(13(19)8-11)26-10-12-9-15(22-27-12)18(24)21-14-4-2-3-7-20-17(14)23/h5-6,8-9,14H,2-4,7,10H2,1H3,(H,20,23)(H,21,24)/t14-/m0/s1
• InChIKey: JNYIFHRVQCQDQN-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(3S)-2-oxo-3-azepanyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.193446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6881734
• LogD (pH = 7.4): 1.6881673
• Log P: 1.6881734
• 摩尔折射率: 98.0152 cm^3
• 极化性: 37.36249 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: 2.2
• LOG S: -3.44
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 5