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

• ChemBase编号: 318755
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(CC(=O)N(Cc2cnccc2)Cc2ccc(OCC3OCCC3)cc2)c(onc1C)C
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1)Cc1c(C)noc1C
• InChI: InChI=1S/C25H29N3O4/c1-18-24(19(2)32-27-18)13-25(29)28(16-21-5-3-11-26-14-21)15-20-7-9-22(10-8-20)31-17-23-6-4-12-30-23/h3,5,7-11,14,23H,4,6,12-13,15-17H2,1-2H3
• InChIKey: UYTNGDAQNLKYJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3667626
• LogD (pH = 7.4): 2.438062
• Log P: 2.4390721
• 摩尔折射率: 121.9506 cm^3
• 极化性: 46.547813 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.88
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9