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

• ChemBase编号: 385805
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(CC(=O)N(Cc2cc(OCC3COCC3)ccc2)Cc2ncccc2)c(onc1C)C
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCC1CCOC1)Cc1c(C)noc1C
• InChI: InChI=1S/C25H29N3O4/c1-18-24(19(2)32-27-18)13-25(29)28(15-22-7-3-4-10-26-22)14-20-6-5-8-23(12-20)31-17-21-9-11-30-16-21/h3-8,10,12,21H,9,11,13-17H2,1-2H3
• InChIKey: QELAJEJJYXYYKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1030104
• LogD (pH = 7.4): 2.120502
• Log P: 2.12073
• 摩尔折射率: 121.7674 cm^3
• 极化性: 46.54879 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: 0.76
• LOG S: -4.26
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9