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

• ChemBase编号: 581290
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C20H25N3O4/c1-22(12-16-10-14-4-2-3-5-19(14)26-16)20(25)18-11-17(27-21-18)13-23-8-6-15(24)7-9-23/h2-5,11,15-16,24H,6-10,12-13H2,1H3
• InChIKey: GQYVXMZBKYQSJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4388207
• LogD (pH = 7.4): 0.83284396
• Log P: 0.9447966
• 摩尔折射率: 101.6763 cm^3
• 极化性: 38.55679 Å^3

Provided by Chembridge

• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.13