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

• ChemBase编号: 827427
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C17H27N3O4/c21-13-4-8-20(9-5-13)11-14-10-15(19-24-14)16(22)18-12-17(23)6-2-1-3-7-17/h10,13,21,23H,1-9,11-12H2,(H,18,22)
• InChIKey: WBLITAIOXZRPBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179424
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3740245
• LogD (pH = 7.4): -0.10178844
• Log P: 0.010352618
• 摩尔折射率: 90.4437 cm^3
• 极化性: 34.46565 Å^3
• 极化表面积: 98.83 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: 3
• Log P: -1.52
• LOG S: -1.67
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 5