(2S)-1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 517249
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N2[C@H](C(=O)N)CCC2)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C18H21N3O4/c1-11-5-3-6-12(2)16(11)24-10-13-9-14(20-25-13)18(23)21-8-4-7-15(21)17(19)22/h3,5-6,9,15H,4,7-8,10H2,1-2H3,(H2,19,22)/t15-/m0/s1
• InChIKey: CHCIFFVFFWNYRO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.750036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8240741
• LogD (pH = 7.4): 1.8240741
• Log P: 1.8240741
• 摩尔折射率: 92.2286 cm^3
• 极化性: 34.543377 Å^3
• 极化表面积: 98.66 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.23
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5