N-[(3-methylphenyl)methyl]-2-[2-(propan-2-yloxy)propanamido]benzamide

• ChemBase编号: 659938
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)NCc2cc(ccc2)C)c(NC(=O)C(OC(C)C)C)cccc1
• Canonical SMILES: CC(OC(C(=O)Nc1ccccc1C(=O)NCc1cccc(c1)C)C)C
• InChI: InChI=1S/C21H26N2O3/c1-14(2)26-16(4)20(24)23-19-11-6-5-10-18(19)21(25)22-13-17-9-7-8-15(3)12-17/h5-12,14,16H,13H2,1-4H3,(H,22,25)(H,23,24)
• InChIKey: YCBISCSEHYPTOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-2-[2-(propan-2-yloxy)propanamido]benzamide
• IUPAC传统名: 2-(2-isopropoxypropanamido)-N-[(3-methylphenyl)methyl]benzamide
• 别名: 2-[(2-isopropoxypropanoyl)amino]-N-(3-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.686946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3411922
• LogD (pH = 7.4): 4.3411713
• Log P: 4.3411927
• 摩尔折射率: 104.6646 cm^3
• 极化性: 39.294567 Å^3
• 极化表面积: 67.43 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: 3.74
• LOG S: -4.98
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7