4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}-N-(2-phenylethyl)benzamide

• ChemBase编号: 457232
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(Nc1ccc(C(=O)NCCc2ccccc2)cc1)NCC1OCCOC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCCc1ccccc1)NCC1OCCOC1
• InChI: InChI=1S/C21H25N3O4/c25-20(22-11-10-16-4-2-1-3-5-16)17-6-8-18(9-7-17)24-21(26)23-14-19-15-27-12-13-28-19/h1-9,19H,10-15H2,(H,22,25)(H2,23,24,26)
• InChIKey: ABFVDFLMIRLJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}-N-(2-phenylethyl)benzamide
• 别名: 4-({[(1,4-dioxan-2-ylmethyl)amino]carbonyl}amino)-N-(2-phenylethyl)benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 1.9
• LOG S: -3.62
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.9828283
• LogD (pH = 7.4): 1.9828274
• Log P: 1.9828285
• 摩尔折射率: 107.6253 cm^3
• 极化性: 40.48838 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.968292
• 质子受体: 4
• 质子供体: 3