N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 746295
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: n1n(c(c(c1C)CCC(=O)NCC1(c2cc(F)ccc2)CCOCC1)C)C
• Canonical SMILES: O=C(NCC1(CCOCC1)c1cccc(c1)F)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H28FN3O2/c1-15-19(16(2)25(3)24-15)7-8-20(26)23-14-21(9-11-27-12-10-21)17-5-4-6-18(22)13-17/h4-6,13H,7-12,14H2,1-3H3,(H,23,26)
• InChIKey: LTLIXPDLMKITTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.066049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.304861
• LogD (pH = 7.4): 2.3073494
• Log P: 2.3073814
• 摩尔折射率: 115.3331 cm^3
• 极化性: 39.42848 Å^3
• 极化表面积: 56.15 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: 2.17
• LOG S: -3.78
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6