2-(ethylamino)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 404409
• 分子式: C18H21FN4O2S
• 平均质量: 376.4483432
• 单一同位素质量: 376.13692515
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H21FN4O2S/c1-3-20-18-21-11(2)16(26-18)17(25)22-14-8-15(24)23(10-14)9-12-5-4-6-13(19)7-12/h4-7,14H,3,8-10H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: MFMPTTPBRSLFEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.425177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5946333
• LogD (pH = 7.4): 1.594821
• Log P: 1.5948234
• 摩尔折射率: 98.9626 cm^3
• 极化性: 36.57434 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.19
• LOG S: -2.96
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6