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

• ChemBase编号: 375654
• 分子式: C19H22ClN3O5
• 平均质量: 407.84808
• 单一同位素质量: 407.1247985
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C19H22ClN3O5/c1-26-17-10-13(20)5-6-16(17)27-12-14-11-15(22-28-14)19(25)21-7-3-9-23-8-2-4-18(23)24/h5-6,10-11H,2-4,7-9,12H2,1H3,(H,21,25)
• InChIKey: VXZPEIZPSJRZDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2636358
• LogD (pH = 7.4): 1.2636294
• Log P: 1.2636359
• 摩尔折射率: 103.3754 cm^3
• 极化性: 39.163284 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.88
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8