N-{2-[(4-fluorophenyl)carbamoyl]ethyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 384188
• 分子式: C18H20FN3O3S
• 平均质量: 377.4331032
• 单一同位素质量: 377.12094074
• SMILES: C(=O)(NC(C(=O)NCCC(=O)Nc1ccc(F)cc1)(C)C)c1sccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CCNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C18H20FN3O3S/c1-18(2,22-16(24)14-4-3-11-26-14)17(25)20-10-9-15(23)21-13-7-5-12(19)6-8-13/h3-8,11H,9-10H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)
• InChIKey: YOHGEVYLRLUPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-fluorophenyl)carbamoyl]ethyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-{2-[(4-fluorophenyl)carbamoyl]ethyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-[2-({3-[(4-fluorophenyl)amino]-3-oxopropyl}amino)-1,1-dimethyl-2-oxoethyl]thiophene-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.848649
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1486902
• LogD (pH = 7.4): 2.1486902
• Log P: 2.1486902
• 摩尔折射率: 98.2114 cm^3
• 极化性: 36.492832 Å^3
• 极化表面积: 87.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 3
• Log P: 2.43
• LOG S: -4.02
• 极化表面积: 87.3 Å^2