N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 590034
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: C1(C(C1)(C)C)(C(=O)NCCCc1nc(sc1)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C18H22FN3OS/c1-17(2)11-18(17,12-5-7-13(19)8-6-12)15(23)21-9-3-4-14-10-24-16(20)22-14/h5-8,10H,3-4,9,11H2,1-2H3,(H2,20,22)(H,21,23)
• InChIKey: KQJLQZBRQPZBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.6891775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1762276
• LogD (pH = 7.4): 3.2376602
• Log P: 3.238506
• 摩尔折射率: 93.5248 cm^3
• 极化性: 35.565536 Å^3
• 极化表面积: 68.01 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: 2
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.12
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6