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

• ChemBase编号: 609617
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23N3O5/c23-13-5-7-22(8-6-13)11-14-9-16(21-27-14)19(24)20-10-15-12-25-17-3-1-2-4-18(17)26-15/h1-4,9,13,15,23H,5-8,10-12H2,(H,20,24)
• InChIKey: LBVQYHKUQPAHPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.184069
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0323443
• LogD (pH = 7.4): 0.23989415
• Log P: 0.35203585
• 摩尔折射率: 97.9642 cm^3
• 极化性: 37.437366 Å^3
• 极化表面积: 97.06 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: 7
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.37
• 极化表面积: 97.06 Å^2
• 可自由旋转的化学键: 5