3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}propan-1-one

• ChemBase编号: 773502
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H23FN2O3/c1-13-18(14(2)25-21-13)6-7-19(23)22-8-9-24-17(12-22)11-15-4-3-5-16(20)10-15/h3-5,10,17H,6-9,11-12H2,1-2H3
• InChIKey: MQGOXTOEIPHFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}propan-1-one
• 别名: 4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2-(3-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.388498
• LogD (pH = 7.4): 2.3885515
• Log P: 2.388552
• 摩尔折射率: 93.0941 cm^3
• 极化性: 35.04052 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.94
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5