5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 609324
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)noc(c1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C19H24ClN3O3/c1-12-7-15(8-13(2)18(12)20)25-11-16-9-17(21-26-16)19(24)23(4)14-5-6-22(3)10-14/h7-9,14H,5-6,10-11H2,1-4H3
• InChIKey: FLFHRELRGHSOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-(1-methyl-3-pyrrolidinyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7651312
• LogD (pH = 7.4): 2.5097222
• Log P: 3.106171
• 摩尔折射率: 102.426 cm^3
• 极化性: 38.540054 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 3.3
• LOG S: -3.58
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5