3-{[(4-fluorophenyl)methyl]sulfanyl}-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}propanamide

• ChemBase编号: 630439
• 分子式: C17H24FNO3S
• 平均质量: 341.4407632
• 单一同位素质量: 341.14609285
• SMILES: C(=O)(NCC1(CO)CCOCC1)CCSCc1ccc(F)cc1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C17H24FNO3S/c18-15-3-1-14(2-4-15)11-23-10-5-16(21)19-12-17(13-20)6-8-22-9-7-17/h1-4,20H,5-13H2,(H,19,21)
• InChIKey: KHYCAUXWISRURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.12

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.770791
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5339446
• LogD (pH = 7.4): 1.5339446
• Log P: 1.5339446
• 摩尔折射率: 90.7883 cm^3
• 极化性: 35.127693 Å^3
• 极化表面积: 58.56 Å^2