N-[1-(3,5-difluorophenyl)cyclopropyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide

• ChemBase编号: 430889
• 分子式: C16H16F2N2OS
• 平均质量: 322.3728464
• 单一同位素质量: 322.09514058
• SMILES: C1(c2cc(cc(c2)F)F)(NC(=O)Cc2sc(nc2C)C)CC1
• Canonical SMILES: O=C(NC1(CC1)c1cc(F)cc(c1)F)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H16F2N2OS/c1-9-14(22-10(2)19-9)8-15(21)20-16(3-4-16)11-5-12(17)7-13(18)6-11/h5-7H,3-4,8H2,1-2H3,(H,20,21)
• InChIKey: ZFXXLQOUBZKRQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)cyclopropyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)cyclopropyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• 别名: N-[1-(3,5-difluorophenyl)cyclopropyl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.085751
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4707243
• LogD (pH = 7.4): 2.4725733
• Log P: 2.472605
• 摩尔折射率: 80.2554 cm^3
• 极化性: 30.339405 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.98
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4