1-[4-({3-[4-(1-hydroxypropyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 337270
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)O
• InChI: InChI=1S/C21H26N2O5/c1-3-20(25)16-8-10-23(11-9-16)21(26)19-12-18(28-22-19)13-27-17-6-4-15(5-7-17)14(2)24/h4-7,12,16,20,25H,3,8-11,13H2,1-2H3
• InChIKey: REYMVCWGGLJBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[4-(1-hydroxypropyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[4-(1-hydroxypropyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
• 别名: 1-{4-[(3-{[4-(1-hydroxypropyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.935086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7838422
• LogD (pH = 7.4): 1.7838422
• Log P: 1.7838422
• 摩尔折射率: 104.841 cm^3
• 极化性: 39.667984 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.31
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 6