5-methyl-N-{[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 491578
• 分子式: C19H24N6O3S
• 平均质量: 416.49726
• 单一同位素质量: 416.16305966
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(CNC(=O)c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H24N6O3S/c1-13-8-16(23-28-13)18(26)20-9-14-4-3-7-25(10-14)11-15-5-6-17(27-15)29-19-22-21-12-24(19)2/h5-6,8,12,14H,3-4,7,9-11H2,1-2H3,(H,20,26)
• InChIKey: QANUVEHOQFEUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-{[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-{[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.430829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74861735
• LogD (pH = 7.4): 0.9523885
• Log P: 1.4182475
• 摩尔折射率: 112.905 cm^3
• 极化性: 41.51255 Å^3
• 极化表面积: 102.22 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: 8
• 质子供体: 1
• Log P: 0.79
• LOG S: -4.7
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 7