N-[(3-fluorophenyl)methyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 350763
• 分子式: C15H19FN6O2
• 平均质量: 334.3487632
• 单一同位素质量: 334.1553521
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCc1cc(F)ccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCc1cccc(c1)F
• InChI: InChI=1S/C15H19FN6O2/c16-13-3-1-2-12(8-13)9-17-15(23)11-22-14(18-19-20-22)10-21-4-6-24-7-5-21/h1-3,8H,4-7,9-11H2,(H,17,23)
• InChIKey: CPHHSGDBQBVQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-(3-fluorobenzyl)-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.154014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10428244
• LogD (pH = 7.4): -0.08952521
• Log P: -0.08933371
• 摩尔折射率: 98.1113 cm^3
• 极化性: 32.188545 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.29
• LOG S: -1.24
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6