2-[(3-fluorophenyl)methyl]-4-(3-methylthiophene-2-carbonyl)morpholine

• ChemBase编号: 350185
• 分子式: C17H18FNO2S
• 平均质量: 319.3937232
• 单一同位素质量: 319.10422804
• SMILES: C(=O)(c1c(ccs1)C)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C17H18FNO2S/c1-12-5-8-22-16(12)17(20)19-6-7-21-15(11-19)10-13-3-2-4-14(18)9-13/h2-5,8-9,15H,6-7,10-11H2,1H3
• InChIKey: NESHILOPARWYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-(3-methylthiophene-2-carbonyl)morpholine
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-(3-methylthiophene-2-carbonyl)morpholine
• 别名: 2-(3-fluorobenzyl)-4-[(3-methyl-2-thienyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.694644
• LogD (pH = 7.4): 3.694644
• Log P: 3.694644
• 摩尔折射率: 85.1896 cm^3
• 极化性: 32.050068 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.58
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3