3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 405107
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1)O
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCc1onc(c1)O
• InChI: InChI=1S/C20H25N3O3/c24-19-14-18(26-21-19)7-8-20(25)23-11-9-22(10-12-23)17-6-5-15-3-1-2-4-16(15)13-17/h1-4,14,17H,5-13H2,(H,21,24)
• InChIKey: FFCMPXHEDCILOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• 别名: 5-{3-oxo-3-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]propyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.9633174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84047216
• LogD (pH = 7.4): 1.2974902
• Log P: 1.3417048
• 摩尔折射率: 100.3486 cm^3
• 极化性: 37.897694 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 2.4
• LOG S: -3.84
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4