1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 500098
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c1(C(=O)N2CC(CC2)N(C)C)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C18H22ClN3O4/c1-21(2)12-6-7-22(10-12)18(23)16-9-14(26-20-16)11-25-17-5-4-13(24-3)8-15(17)19/h4-5,8-9,12H,6-7,10-11H2,1-3H3
• InChIKey: YLEGGPYKMNXKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1745223
• LogD (pH = 7.4): 0.4958204
• Log P: 1.9216567
• 摩尔折射率: 98.8068 cm^3
• 极化性: 37.59888 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.6
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4