5-(4-chloro-3,5-dimethylphenoxymethyl)-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 548998
• 分子式: C21H28ClN3O3
• 平均质量: 405.91832
• 单一同位素质量: 405.18191945
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)CCN1CCCC1
• InChI: InChI=1S/C21H28ClN3O3/c1-4-25(10-9-24-7-5-6-8-24)21(26)19-13-18(28-23-19)14-27-17-11-15(2)20(22)16(3)12-17/h11-13H,4-10,14H2,1-3H3
• InChIKey: SNLKIOLSYFYCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-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): 1.2755519
• LogD (pH = 7.4): 3.0496678
• Log P: 3.9205744
• 摩尔折射率: 112.149 cm^3
• 极化性: 42.208595 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: 4.45
• LOG S: -4.02
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7