5-cyclopropyl-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 733336
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(C2CC2)ocn1)C(=O)NC1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NC1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H24N4O2/c24-19(17-18(15-3-4-15)25-13-21-17)22-16-2-1-10-23(11-7-16)12-14-5-8-20-9-6-14/h5-6,8-9,13,15-16H,1-4,7,10-12H2,(H,22,24)
• InChIKey: QDZROZUBYFBQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[1-(4-pyridinylmethyl)-4-azepanyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8071312
• LogD (pH = 7.4): -0.05000178
• Log P: 1.049604
• 摩尔折射率: 95.265 cm^3
• 极化性: 36.259182 Å^3
• 极化表面积: 71.26 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: 0.54
• LOG S: -0.84
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5