4-{[(oxolan-3-yl)carbamoyl]amino}-N-(2-phenylethyl)benzamide

• ChemBase编号: 833816
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(Nc1ccc(C(=O)NCCc2ccccc2)cc1)NC1CCOC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCCc1ccccc1)NC1COCC1
• InChI: InChI=1S/C20H23N3O3/c24-19(21-12-10-15-4-2-1-3-5-15)16-6-8-17(9-7-16)22-20(25)23-18-11-13-26-14-18/h1-9,18H,10-14H2,(H,21,24)(H2,22,23,25)
• InChIKey: GQTFQIYKWMRQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(oxolan-3-yl)carbamoyl]amino}-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-{[(oxolan-3-yl)carbamoyl]amino}-N-(2-phenylethyl)benzamide
• 别名: N-(2-phenylethyl)-4-{[(tetrahydrofuran-3-ylamino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 12.948352
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0897636
• LogD (pH = 7.4): 2.0897627
• Log P: 2.0897636
• 摩尔折射率: 101.4472 cm^3
• 极化性: 37.942757 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.46
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6