1-(3-chloro-4-methoxyphenyl)-N-[2-(5-methylfuran-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 533730
• 分子式: C19H21ClN2O4
• 平均质量: 376.83404
• 单一同位素质量: 376.11898484
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1oc(cc1)C)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C19H21ClN2O4/c1-12-3-5-15(26-12)7-8-21-19(24)13-9-18(23)22(11-13)14-4-6-17(25-2)16(20)10-14/h3-6,10,13H,7-9,11H2,1-2H3,(H,21,24)
• InChIKey: IFLXIBNNRCWTRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-[2-(5-methylfuran-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-[2-(5-methylfuran-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-[2-(5-methyl-2-furyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.26878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5880249
• LogD (pH = 7.4): 1.5880249
• Log P: 1.5880249
• 摩尔折射率: 98.0236 cm^3
• 极化性: 37.58855 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.87
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6