N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 691861
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H27N3O4/c1-21(2)11-15-9-14(3-4-19(15)27-21)12-22-20(26)18-10-17(28-23-18)13-24-7-5-16(25)6-8-24/h3-4,9-10,16,25H,5-8,11-13H2,1-2H3,(H,22,26)
• InChIKey: LILYGVZUAUTGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.21146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.103060275
• LogD (pH = 7.4): 1.169131
• Log P: 1.2812574
• 摩尔折射率: 106.69 cm^3
• 极化性: 40.312973 Å^3
• 极化表面积: 87.83 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: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.39
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 5