1-[(3-fluorophenyl)methyl]-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperazine

• ChemBase编号: 569291
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O3/c1-13-16(12-24-2)17(20-25-13)18(23)22-8-6-21(7-9-22)11-14-4-3-5-15(19)10-14/h3-5,10H,6-9,11-12H2,1-2H3
• InChIKey: BLHPWWCMUROSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperazine
• 别名: 1-(3-fluorobenzyl)-4-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.260415
• LogD (pH = 7.4): 1.797506
• Log P: 1.8112667
• 摩尔折射率: 93.5957 cm^3
• 极化性: 34.612442 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.18
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5