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

• ChemBase编号: 539908
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(CCN1CCCCCC1)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C19H32N4O3/c1-21(11-12-22-8-4-2-3-5-9-22)19(25)18-13-17(26-20-18)15-23-10-6-7-16(24)14-23/h13,16,24H,2-12,14-15H2,1H3
• InChIKey: YGZILPYJMJLTJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.885731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3845167
• LogD (pH = 7.4): -0.32413402
• Log P: 0.9720737
• 摩尔折射率: 102.6856 cm^3
• 极化性: 39.0104 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: -0.58
• LOG S: -2.67
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6