3-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 711607
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(noc(c1)CC(C)C)C(=O)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCC(CC1)CCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H31N3O4/c1-15(2)13-17-14-18(21-27-17)20(25)23-7-5-16(6-8-23)3-4-19(24)22-9-11-26-12-10-22/h14-16H,3-13H2,1-2H3
• InChIKey: HFRJPISRWHUWHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(5-isobutyl-3-isoxazolyl)carbonyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.603495
• LogD (pH = 7.4): 1.6034954
• Log P: 1.6034954
• 摩尔折射率: 103.0712 cm^3
• 极化性: 39.041805 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.73
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5