N-methyl-2-(phenoxymethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 853328
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N(CCN1CCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccccc1)CCN1CCCC1
• InChI: InChI=1S/C18H23N3O3/c1-20(11-12-21-9-5-6-10-21)18(22)16-13-24-17(19-16)14-23-15-7-3-2-4-8-15/h2-4,7-8,13H,5-6,9-12,14H2,1H3
• InChIKey: FNXPLHKIRJNMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(phenoxymethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-(phenoxymethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-(phenoxymethyl)-N-[2-(1-pyrrolidinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.94165885
• LogD (pH = 7.4): 0.83209527
• Log P: 1.6633903
• 摩尔折射率: 91.2301 cm^3
• 极化性: 34.958447 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -0.96
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7