N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 711414
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: c1(nc(sc1)CCC)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O2S/c1-2-4-17-22-16(12-25-17)18(23)21-13-19(7-9-24-10-8-19)14-5-3-6-15(20)11-14/h3,5-6,11-12H,2,4,7-10,13H2,1H3,(H,21,23)
• InChIKey: RVNAJPMNXPLTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.606188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4366658
• LogD (pH = 7.4): 3.4366682
• Log P: 3.4366682
• 摩尔折射率: 96.5411 cm^3
• 极化性: 36.70234 Å^3
• 极化表面积: 51.22 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: 3.03
• LOG S: -4.43
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6