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

• ChemBase编号: 827966
• 分子式: C17H22F2N6O2
• 平均质量: 380.3923864
• 单一同位素质量: 380.17723041
• SMILES: c1(n(nnn1)CCCC(=O)NCc1cc(c(cc1)F)F)CN1CCOCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H22F2N6O2/c18-14-4-3-13(10-15(14)19)11-20-17(26)2-1-5-25-16(21-22-23-25)12-24-6-8-27-9-7-24/h3-4,10H,1-2,5-9,11-12H2,(H,20,26)
• InChIKey: LEVICZXJQJVXTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.875574
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5307837
• LogD (pH = 7.4): 0.5783999
• Log P: 0.57904214
• 摩尔折射率: 107.7821 cm^3
• 极化性: 35.60447 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.2
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8