N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(4-fluorophenyl)oxane-4-carboxamide

• ChemBase编号: 382461
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: n1c(scc1CC)CNC(=O)C1(c2ccc(cc2)F)CCOCC1
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O2S/c1-2-15-12-24-16(21-15)11-20-17(22)18(7-9-23-10-8-18)13-3-5-14(19)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,20,22)
• InChIKey: YXGRMJUEASSPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(4-fluorophenyl)oxane-4-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(4-fluorophenyl)oxane-4-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(4-fluorophenyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5842285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.735127
• LogD (pH = 7.4): 2.735248
• Log P: 2.7352521
• 摩尔折射率: 91.2921 cm^3
• 极化性: 35.062443 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.34
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5