N-(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 327173
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(=O)N2CC(NC(=O)C)CC2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H25N3O4/c1-14(25)22-17-8-9-24(12-17)21(26)20-11-19(28-23-20)13-27-18-7-6-15-4-2-3-5-16(15)10-18/h6-7,10-11,17H,2-5,8-9,12-13H2,1H3,(H,22,25)
• InChIKey: GRVJRNKNWMUHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-yl)acetamide
• 别名: N-[1-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazol-3-yl}carbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.490736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9307557
• LogD (pH = 7.4): 1.9307557
• Log P: 1.9307559
• 摩尔折射率: 104.3955 cm^3
• 极化性: 39.31961 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 0.39
• LOG S: -2.33
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5