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

• ChemBase编号: 345458
• 分子式: C22H27N3O4S
• 平均质量: 429.53248
• 单一同位素质量: 429.17222736
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C22H27N3O4S/c1-16(26)17-2-4-19(5-3-17)28-15-20-14-21(23-29-20)22(27)25-8-6-18(7-9-25)24-10-12-30-13-11-24/h2-5,14,18H,6-13,15H2,1H3
• InChIKey: SWCJZZJNAYYFJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3947865
• LogD (pH = 7.4): 0.36159274
• Log P: 1.4540493
• 摩尔折射率: 118.1671 cm^3
• 极化性: 44.73066 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.07
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6