N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 605057
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C18H21N5O4/c1-22(10-12-2-3-15-16(8-12)21-27-20-15)18(25)17-9-14(26-19-17)11-23-6-4-13(24)5-7-23/h2-3,8-9,13,24H,4-7,10-11H2,1H3
• InChIKey: WHZHTXWYWIKFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1079663
• LogD (pH = 7.4): 0.1636498
• Log P: 0.27558726
• 摩尔折射率: 98.8337 cm^3
• 极化性: 37.586037 Å^3
• 极化表面积: 108.73 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: 8
• 质子供体: 1
• Log P: -1.76
• LOG S: -1.72
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 5