2-(dimethyl-1,2-oxazol-4-yl)-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 401067
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(CC(=O)N(Cc2cc(OCCN3CCOCC3)ccc2)Cc2ncccc2)c(onc1C)C
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C26H32N4O4/c1-20-25(21(2)34-28-20)17-26(31)30(19-23-7-3-4-9-27-23)18-22-6-5-8-24(16-22)33-15-12-29-10-13-32-14-11-29/h3-9,16H,10-15,17-19H2,1-2H3
• InChIKey: QMSIOLGGLWRIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.70006704
• LogD (pH = 7.4): 1.8297455
• Log P: 1.902099
• 摩尔折射率: 130.2673 cm^3
• 极化性: 49.91601 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.7
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 10