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

• ChemBase编号: 337910
• 分子式: C18H25FN6O2
• 平均质量: 376.4285032
• 单一同位素质量: 376.20230229
• SMILES: c1(n(nnn1)CCCC(=O)NC(c1ccc(cc1)F)C)CN1CCOCC1
• Canonical SMILES: O=C(NC(c1ccc(cc1)F)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H25FN6O2/c1-14(15-4-6-16(19)7-5-15)20-18(26)3-2-8-25-17(21-22-23-25)13-24-9-11-27-12-10-24/h4-7,14H,2-3,8-13H2,1H3,(H,20,26)
• InChIKey: NPMLTTOHJKVJRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.499498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.80465674
• LogD (pH = 7.4): 0.8522731
• Log P: 0.8529152
• 摩尔折射率: 111.9845 cm^3
• 极化性: 37.67058 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: 1.03
• LOG S: -2.46
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8