1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 731176
• 分子式: C19H22FNO2S
• 平均质量: 347.4468832
• 单一同位素质量: 347.13552817
• SMILES: N1(C(=O)CCCc2sccc2)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C19H22FNO2S/c20-16-5-1-4-15(12-16)13-17-14-21(9-10-23-17)19(22)8-2-6-18-7-3-11-24-18/h1,3-5,7,11-12,17H,2,6,8-10,13-14H2
• InChIKey: FVRNNEWIBSVDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-4-(thiophen-2-yl)butan-1-one
• 别名: 2-(3-fluorobenzyl)-4-[4-(2-thienyl)butanoyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.050525
• LogD (pH = 7.4): 4.050525
• Log P: 4.050525
• 摩尔折射率: 93.5558 cm^3
• 极化性: 35.99204 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.83
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6