3-[(diethylamino)methyl]-N-[2-(hydroxymethyl)phenyl]benzamide

• ChemBase编号: 655092
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(Nc1c(CO)cccc1)c1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1ccccc1CO)CC
• InChI: InChI=1S/C19H24N2O2/c1-3-21(4-2)13-15-8-7-10-16(12-15)19(23)20-18-11-6-5-9-17(18)14-22/h5-12,22H,3-4,13-14H2,1-2H3,(H,20,23)
• InChIKey: KVLMMWXEGXRSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.744488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13258834
• LogD (pH = 7.4): 1.5438125
• Log P: 2.9527936
• 摩尔折射率: 96.4473 cm^3
• 极化性: 36.1333 Å^3
• 极化表面积: 52.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.06
• 极化表面积: 52.57 Å^2