N,N-diethyl-1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 387379
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: c1(C(=O)N2CC(C(=O)N(CC)CC)CCC2)noc(c1)COc1c(OC)cccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1noc(c1)COc1ccccc1OC)CC
• InChI: InChI=1S/C22H29N3O5/c1-4-24(5-2)21(26)16-9-8-12-25(14-16)22(27)18-13-17(30-23-18)15-29-20-11-7-6-10-19(20)28-3/h6-7,10-11,13,16H,4-5,8-9,12,14-15H2,1-3H3
• InChIKey: JPECNICWKSZCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-({5-[(2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9338089
• LogD (pH = 7.4): 1.9338092
• Log P: 1.9338092
• 摩尔折射率: 112.757 cm^3
• 极化性: 42.73079 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.93
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5