4-(4-fluorophenyl)-N-methyl-N-(thiophen-3-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 716717
• 分子式: C18H20FNO2S
• 平均质量: 333.4203032
• 单一同位素质量: 333.11987811
• SMILES: C(=O)(C1(c2ccc(cc2)F)CCOCC1)N(Cc1cscc1)C
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C18H20FNO2S/c1-20(12-14-6-11-23-13-14)17(21)18(7-9-22-10-8-18)15-2-4-16(19)5-3-15/h2-6,11,13H,7-10,12H2,1H3
• InChIKey: KXJKIXSVRODJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-methyl-N-(thiophen-3-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-methyl-N-(thiophen-3-ylmethyl)oxane-4-carboxamide
• 别名: 4-(4-fluorophenyl)-N-methyl-N-(3-thienylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.175505
• LogD (pH = 7.4): 3.175505
• Log P: 3.175505
• 摩尔折射率: 89.5408 cm^3
• 极化性: 34.15239 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 2.74
• LOG S: -3.97
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4