N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-phenylbenzamide

• ChemBase编号: 487781
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C(=O)(c1c(c2ccccc2)cccc1)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccccc1c1ccccc1)C
• InChI: InChI=1S/C21H25NO3/c1-22(15-21(16-23)11-13-25-14-12-21)20(24)19-10-6-5-9-18(19)17-7-3-2-4-8-17/h2-10,23H,11-16H2,1H3
• InChIKey: NZLGAFYVGGBLPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.43748
• LogD (pH = 7.4): 2.4374802
• Log P: 2.4374802
• 摩尔折射率: 99.5323 cm^3
• 极化性: 39.44085 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.96
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5