5-{[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 746385
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nnn(c1)Cc1oc(C(=O)NC)cc1)c1cc2c(cc1OC)CCC2
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nnc(c1)c1cc2CCCc2cc1OC
• InChI: InChI=1S/C19H20N4O3/c1-20-19(24)17-7-6-14(26-17)10-23-11-16(21-22-23)15-8-12-4-3-5-13(12)9-18(15)25-2/h6-9,11H,3-5,10H2,1-2H3,(H,20,24)
• InChIKey: YDSJNLBMDPEOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2,3-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.071076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6823566
• LogD (pH = 7.4): 2.682357
• Log P: 2.6823573
• 摩尔折射率: 108.2831 cm^3
• 极化性: 37.2791 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.33
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5