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

• ChemBase编号: 699555
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCCN1CCCC1
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C18H22ClN3O4/c1-24-17-10-13(19)4-5-16(17)25-12-14-11-15(21-26-14)18(23)20-6-9-22-7-2-3-8-22/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,20,23)
• InChIKey: GSZPJJACLZTBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[2-(1-pyrrolidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.16523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3139345
• LogD (pH = 7.4): 1.45048
• Log P: 2.1555762
• 摩尔折射率: 98.8845 cm^3
• 极化性: 37.575336 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.68
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7