N,N-dimethyl-5-[(2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamido)methyl]furan-2-carboxamide

• ChemBase编号: 681660
• 分子式: C18H27N7O3
• 平均质量: 389.45208
• 单一同位素质量: 389.21753776
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C18H27N7O3/c1-13-6-8-24(9-7-13)11-16-20-21-22-25(16)12-17(26)19-10-14-4-5-15(28-14)18(27)23(2)3/h4-5,13H,6-12H2,1-3H3,(H,19,26)
• InChIKey: AYAFTDJTUWPSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamido)methyl]furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[(2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamido)methyl]furan-2-carboxamide
• 别名: N,N-dimethyl-5-{[({5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetyl)amino]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 12.720323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5473362
• LogD (pH = 7.4): -0.6391898
• Log P: -0.59790975
• 摩尔折射率: 116.6512 cm^3
• 极化性: 38.891457 Å^3
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.34
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 7