5-(morpholin-4-ylmethyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]furan-3-carboxamide

• ChemBase编号: 562447
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1(c(nnn1)CNC(=O)c1cc(oc1)CN1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H20N6O3/c25-18(14-10-16(27-13-14)12-23-6-8-26-9-7-23)19-11-17-20-21-22-24(17)15-4-2-1-3-5-15/h1-5,10,13H,6-9,11-12H2,(H,19,25)
• InChIKey: TYAGUXUEQSKQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.646189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33489442
• LogD (pH = 7.4): 0.6595658
• Log P: 0.66576904
• 摩尔折射率: 100.9157 cm^3
• 极化性: 37.528446 Å^3
• 极化表面积: 98.31 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: 0.51
• LOG S: -2.32
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6