1-[(3S)-3-ethylmorpholin-4-yl]-4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]butan-1-one

• ChemBase编号: 431577
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: n1c(nnn1CCCC(=O)N1[C@H](COCC1)CC)c1ccc(cc1)F
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CCCn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5O2/c1-2-15-12-25-11-10-22(15)16(24)4-3-9-23-20-17(19-21-23)13-5-7-14(18)8-6-13/h5-8,15H,2-4,9-12H2,1H3/t15-/m0/s1
• InChIKey: CDTPIYBANJBXSY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-ethylmorpholin-4-yl]-4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]butan-1-one
• IUPAC传统名: 1-[(3S)-3-ethylmorpholin-4-yl]-4-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]butan-1-one
• 别名: (3S)-3-ethyl-4-{4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]butanoyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.614806
• LogD (pH = 7.4): 2.6148062
• Log P: 2.6148062
• 摩尔折射率: 114.0245 cm^3
• 极化性: 34.95781 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.98
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6