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

• ChemBase编号: 415950
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CCN1CCCCCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C19H32N4O3/c1-21(12-13-22-8-4-2-3-5-9-22)19(25)18-14-17(26-20-18)15-23-10-6-16(24)7-11-23/h14,16,24H,2-13,15H2,1H3
• InChIKey: MPXFPLXBGFOJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7627156
• LogD (pH = 7.4): -0.76180935
• Log P: 0.5146708
• 摩尔折射率: 102.9064 cm^3
• 极化性: 39.010403 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.29
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6