5-(2,6-dimethylphenoxymethyl)-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 497601
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1c(C)cccc1C)CCN1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-4-24(13-12-23-10-5-6-11-23)21(25)19-14-18(27-22-19)15-26-20-16(2)8-7-9-17(20)3/h7-9,14H,4-6,10-13,15H2,1-3H3
• InChIKey: YXESIHYLBGMEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-ethyl-N-[2-(1-pyrrolidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6715074
• LogD (pH = 7.4): 2.4456234
• Log P: 3.3165298
• 摩尔折射率: 107.3442 cm^3
• 极化性: 40.327343 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.46
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7