N-(3-carbamoylphenyl)-3-[(diethylamino)methyl]benzamide

• ChemBase编号: 842661
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1)c1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1cccc(c1)C(=O)N)CC
• InChI: InChI=1S/C19H23N3O2/c1-3-22(4-2)13-14-7-5-9-16(11-14)19(24)21-17-10-6-8-15(12-17)18(20)23/h5-12H,3-4,13H2,1-2H3,(H2,20,23)(H,21,24)
• InChIKey: ZKVUMYHIISVZHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.232684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5146359
• LogD (pH = 7.4): 1.1617446
• Log P: 2.5707836
• 摩尔折射率: 98.7098 cm^3
• 极化性: 36.496967 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.58
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7