4-cyclobutaneamido-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylbenzamide

• ChemBase编号: 838985
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc(cc1)NC(=O)C1CCC1)C
• InChI: InChI=1S/C20H28N2O4/c1-22(13-20(14-23)9-11-26-12-10-20)19(25)16-5-7-17(8-6-16)21-18(24)15-3-2-4-15/h5-8,15,23H,2-4,9-14H2,1H3,(H,21,24)
• InChIKey: NBHGDDVXPNESLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylbenzamide
• IUPAC传统名: 4-cyclobutaneamido-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylbenzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.447458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2523298
• LogD (pH = 7.4): 1.2523297
• Log P: 1.2523301
• 摩尔折射率: 101.2593 cm^3
• 极化性: 38.17191 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.68
• LOG S: -2.41
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6