N-[(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 851614
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(cc(o1)CN1CC(CNC(=O)c2[nH]ccc2)CCC1)C(C)C
• Canonical SMILES: CC(c1noc(c1)CN1CCCC(C1)CNC(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)17-9-15(24-21-17)12-22-8-4-5-14(11-22)10-20-18(23)16-6-3-7-19-16/h3,6-7,9,13-14,19H,4-5,8,10-12H2,1-2H3,(H,20,23)
• InChIKey: XSBKROKXLKOFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-({1-[(3-isopropylisoxazol-5-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36675525
• LogD (pH = 7.4): 1.3750501
• Log P: 1.960323
• 摩尔折射率: 94.5647 cm^3
• 极化性: 35.588333 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.1
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6