5-methyl-N-({1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 429434
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CC(CNC(=O)c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H24N4O4/c1-14-11-16(22-28-14)19(25)21-12-15-5-4-8-23(13-15)9-10-24-17-6-2-3-7-18(17)27-20(24)26/h2-3,6-7,11,15H,4-5,8-10,12-13H2,1H3,(H,21,25)
• InChIKey: AIYFJDRJMBKMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-({1-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]piperidin-3-yl}methyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.430839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94263536
• LogD (pH = 7.4): 0.82429576
• Log P: 1.5506506
• 摩尔折射率: 103.8342 cm^3
• 极化性: 39.076744 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.1
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 6