N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 817391
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(ncs1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc(c1)F)CCc1scnc1C
• InChI: InChI=1S/C18H20FN3O2S/c1-12-16(25-11-20-12)5-6-17(23)21-15-8-18(24)22(10-15)9-13-3-2-4-14(19)7-13/h2-4,7,11,15H,5-6,8-10H2,1H3,(H,21,23)
• InChIKey: RRPGYTULCKZPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.535686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.505388
• LogD (pH = 7.4): 1.5057172
• Log P: 1.5057213
• 摩尔折射率: 93.3533 cm^3
• 极化性: 35.60781 Å^3
• 极化表面积: 62.3 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: 2.29
• LOG S: -3.62
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6