N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 458081
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Nc2cc3n(c(=O)oc3cc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C19H23N5O4/c1-11(2)16-21-17(28-22-16)12-5-4-8-24(10-12)18(25)20-13-6-7-15-14(9-13)23(3)19(26)27-15/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,20,25)
• InChIKey: XEJZISGABWSYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)piperidine-1-carboxamide
• 别名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.405831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6888041
• LogD (pH = 7.4): 2.6888037
• Log P: 2.6888041
• 摩尔折射率: 103.238 cm^3
• 极化性: 38.048473 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.03
• 极化表面积: 106.4 Å^2
• 可自由旋转的化学键: 3