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

• ChemBase编号: 578321
• 分子式: C15H18FN5O2
• 平均质量: 319.3341232
• 单一同位素质量: 319.14445306
• SMILES: n1nn(cn1)CCC(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C15H18FN5O2/c16-13-3-1-2-12(8-13)9-14-10-20(6-7-23-14)15(22)4-5-21-11-17-18-19-21/h1-3,8,11,14H,4-7,9-10H2
• InChIKey: WBNDXEHPMYBZKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70522
• LogD (pH = 7.4): 0.70522016
• Log P: 0.70522016
• 摩尔折射率: 94.2629 cm^3
• 极化性: 30.66356 Å^3
• 极化表面积: 73.14 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: 1.36
• LOG S: -2.69
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5