N-[2-(hydroxymethyl)phenyl]-3-[(2-phenylazetidin-1-yl)methyl]benzamide

• ChemBase编号: 711945
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: N1(C(CC1)c1ccccc1)Cc1cc(C(=O)Nc2c(CO)cccc2)ccc1
• Canonical SMILES: OCc1ccccc1NC(=O)c1cccc(c1)CN1CCC1c1ccccc1
• InChI: InChI=1S/C24H24N2O2/c27-17-21-10-4-5-12-22(21)25-24(28)20-11-6-7-18(15-20)16-26-14-13-23(26)19-8-2-1-3-9-19/h1-12,15,23,27H,13-14,16-17H2,(H,25,28)
• InChIKey: ZFYMEAOUYBMARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(hydroxymethyl)phenyl]-3-[(2-phenylazetidin-1-yl)methyl]benzamide
• IUPAC传统名: N-[2-(hydroxymethyl)phenyl]-3-[(2-phenylazetidin-1-yl)methyl]benzamide
• 别名: N-[2-(hydroxymethyl)phenyl]-3-[(2-phenylazetidin-1-yl)methyl]benzamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.8561904
• LogD (pH = 7.4): 3.5191457
• Log P: 3.9118526
• 摩尔折射率: 114.1293 cm^3
• 极化性: 43.171135 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.74438
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 2.63
• LOG S: -4.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2