4-acetamido-N-{[4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 704308
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)(Cc1ncccc1)Cc1ccc(OC2CCOC2)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N(Cc1ccccn1)Cc1ccc(cc1)OC1CCOC1
• InChI: InChI=1S/C26H27N3O4/c1-19(30)28-22-9-7-21(8-10-22)26(31)29(17-23-4-2-3-14-27-23)16-20-5-11-24(12-6-20)33-25-13-15-32-18-25/h2-12,14,25H,13,15-18H2,1H3,(H,28,30)
• InChIKey: ONFNSCPIQUMSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-{[4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-acetamido-N-{[4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-(acetylamino)-N-(2-pyridinylmethyl)-N-[4-(tetrahydro-3-furanyloxy)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.75366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5475898
• LogD (pH = 7.4): 2.565022
• Log P: 2.5652494
• 摩尔折射率: 126.4122 cm^3
• 极化性: 48.013153 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.26
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8