N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 462324
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: n1c(c(sc1)CCC(=O)NCC(N1CCCC1)c1ccc(cc1)F)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C19H24FN3OS/c1-14-18(25-13-22-14)8-9-19(24)21-12-17(23-10-2-3-11-23)15-4-6-16(20)7-5-15/h4-7,13,17H,2-3,8-12H2,1H3,(H,21,24)
• InChIKey: NEHPGEIBTUKBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.855593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44104218
• LogD (pH = 7.4): 2.178497
• Log P: 2.7462828
• 摩尔折射率: 98.4828 cm^3
• 极化性: 37.70278 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7