N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 331935
• 分子式: C14H16FN7O
• 平均质量: 317.3215432
• 单一同位素质量: 317.14003639
• SMILES: n1nn(c(n1)C)CCC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CCn1nnnc1C)C
• InChI: InChI=1S/C14H16FN7O/c1-9-18-19-20-22(9)6-5-14(23)21(2)8-13-16-11-4-3-10(15)7-12(11)17-13/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
• InChIKey: NKMDUYSGFXXGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(5-methyl-1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.069269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09200951
• LogD (pH = 7.4): 0.055418454
• Log P: 0.057781685
• 摩尔折射率: 93.4414 cm^3
• 极化性: 31.199566 Å^3
• 极化表面积: 92.59 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: 1
• Log P: 0.07
• LOG S: -2.88
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5