3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 493103
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N(C(=O)c1cc(NC(=O)C)ccc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H23N3O3/c1-15(24)22-17-8-4-6-16(12-17)20(25)23(14-19-9-5-11-26-19)13-18-7-2-3-10-21-18/h2-4,6-8,10,12,19H,5,9,11,13-14H2,1H3,(H,22,24)
• InChIKey: FBOAMZPCFKBCBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-(acetylamino)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.987722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4981382
• LogD (pH = 7.4): 1.5155828
• Log P: 1.5158103
• 摩尔折射率: 99.981 cm^3
• 极化性: 37.750862 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.77
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6