6-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase编号: 643461
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: n1c(noc1COc1cc2c(C(=O)CCC2)cc1)C1CC1
• Canonical SMILES: O=C1CCCc2c1ccc(c2)OCc1onc(n1)C1CC1
• InChI: InChI=1S/C16H16N2O3/c19-14-3-1-2-11-8-12(6-7-13(11)14)20-9-15-17-16(18-21-15)10-4-5-10/h6-8,10H,1-5,9H2
• InChIKey: LQBFNRGNDAHLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC传统名: 6-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
• 别名: 6-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydro-1(2H)-naphthalenone

理论计算性质

JChem

• Acid pKa: 16.863716
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8667305
• LogD (pH = 7.4): 2.8667305
• Log P: 2.8667305
• 摩尔折射率: 77.3692 cm^3
• 极化性: 28.97934 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.91
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 4