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

• ChemBase编号: 535929
• 分子式: C16H21F3N6O3
• 平均质量: 402.3715496
• 单一同位素质量: 402.16272322
• SMILES: c1(n(nnn1)CCCC(=O)NC(C(F)(F)F)c1occc1)CN1CCOCC1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccco1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H21F3N6O3/c17-16(18,19)15(12-3-2-8-28-12)20-14(26)4-1-5-25-13(21-22-23-25)11-24-6-9-27-10-7-24/h2-3,8,15H,1,4-7,9-11H2,(H,20,26)
• InChIKey: OMPZZRGULCWGFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.75163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3202621
• LogD (pH = 7.4): 0.35138085
• Log P: 0.36874825
• 摩尔折射率: 104.8605 cm^3
• 极化性: 34.38168 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.12
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8