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

• ChemBase编号: 712872
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCCN1CCCCCC1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCCN1CCCCCC1
• InChI: InChI=1S/C18H30N4O3/c23-15-5-10-22(11-6-15)14-16-13-17(20-25-16)18(24)19-7-12-21-8-3-1-2-4-9-21/h13,15,23H,1-12,14H2,(H,19,24)
• InChIKey: DDVYOAZKLIUARU-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]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.201146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8475251
• LogD (pH = 7.4): -0.82226425
• Log P: 0.2909947
• 摩尔折射率: 98.0097 cm^3
• 极化性: 37.17459 Å^3
• 极化表面积: 81.84 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: 2
• Log P: -1.15
• LOG S: -2.08
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6