3-({[4-(3-fluorophenyl)oxan-4-yl]methyl}amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 375518
• 分子式: C18H22FN3O2S
• 平均质量: 363.4495832
• 单一同位素质量: 363.14167618
• SMILES: c1(NC(=O)CCNCC2(c3cc(F)ccc3)CCOCC2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O2S/c19-15-3-1-2-14(12-15)18(5-9-24-10-6-18)13-20-7-4-16(23)22-17-21-8-11-25-17/h1-3,8,11-12,20H,4-7,9-10,13H2,(H,21,22,23)
• InChIKey: KLMWCUKAKXKUHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.796481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8003352
• LogD (pH = 7.4): 0.27741793
• Log P: 2.1838284
• 摩尔折射率: 96.4394 cm^3
• 极化性: 36.59924 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.63
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7