3-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 481047
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2OCCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)CCC(=O)NCC1CCCO1)C
• InChI: InChI=1S/C21H33N3O4/c1-15(2)12-17-13-19(28-23-17)21(26)24-9-7-16(8-10-24)5-6-20(25)22-14-18-4-3-11-27-18/h13,15-16,18H,3-12,14H2,1-2H3,(H,22,25)
• InChIKey: RVHKKEMEDOXSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(3-isobutylisoxazol-5-yl)carbonyl]piperidin-4-yl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.15367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6608809
• LogD (pH = 7.4): 1.6608818
• Log P: 1.6608818
• 摩尔折射率: 107.1489 cm^3
• 极化性: 40.872227 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -3.07
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8