N-[(3-methyloxetan-3-yl)methyl]-3-phenylbenzamide

• ChemBase编号: 664298
• 分子式: C18H19NO2
• 平均质量: 281.34896
• 单一同位素质量: 281.14157885
• SMILES: C(=O)(c1cc(c2ccccc2)ccc1)NCC1(COC1)C
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1)NCC1(C)COC1
• InChI: InChI=1S/C18H19NO2/c1-18(12-21-13-18)11-19-17(20)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-10H,11-13H2,1H3,(H,19,20)
• InChIKey: HJLPFCXYRZRXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyloxetan-3-yl)methyl]-3-phenylbenzamide
• IUPAC传统名: N-[(3-methyloxetan-3-yl)methyl]-3-phenylbenzamide
• 别名: N-[(3-methyloxetan-3-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.072748
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9172525
• LogD (pH = 7.4): 2.9172528
• Log P: 2.9172528
• 摩尔折射率: 83.3509 cm^3
• 极化性: 33.312386 Å^3

Provided by Chembridge

• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.58