3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 531031
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCOCC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)CCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H29N3O4/c1-3-16-18(14(2)26-20-16)19(24)22-8-6-15(7-9-22)4-5-17(23)21-10-12-25-13-11-21/h15H,3-13H2,1-2H3
• InChIKey: GXFBODJJJMXWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(3-ethyl-5-methyl-4-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): 0.79543364
• LogD (pH = 7.4): 0.79544073
• Log P: 0.79544085
• 摩尔折射率: 98.988 cm^3
• 极化性: 37.13044 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.97
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4