N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 333481
• 分子式: C18H19FN2O3S
• 平均质量: 362.4184632
• 单一同位素质量: 362.1100417
• SMILES: N1(C(=O)CC(NC(=O)c2sc(cc2)COC)C1)Cc1cc(F)ccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H19FN2O3S/c1-24-11-15-5-6-16(25-15)18(23)20-14-8-17(22)21(10-14)9-12-3-2-4-13(19)7-12/h2-7,14H,8-11H2,1H3,(H,20,23)
• InChIKey: CFYFOCZKRPCLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-5-(methoxymethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.992711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0794823
• LogD (pH = 7.4): 2.0794823
• Log P: 2.0794826
• 摩尔折射率: 93.204 cm^3
• 极化性: 35.237495 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5