N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-4-[(2-methylpropanamido)methyl]benzamide

• ChemBase编号: 700176
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(N(Cc1ccc(cc1)C)CCOC)c1ccc(CNC(=O)C(C)C)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)CNC(=O)C(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H30N2O3/c1-17(2)22(26)24-15-19-9-11-21(12-10-19)23(27)25(13-14-28-4)16-20-7-5-18(3)6-8-20/h5-12,17H,13-16H2,1-4H3,(H,24,26)
• InChIKey: OROXUUIDOMFEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-4-[(2-methylpropanamido)methyl]benzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-4-[(2-methylpropanamido)methyl]benzamide
• 别名: 4-[(isobutyrylamino)methyl]-N-(2-methoxyethyl)-N-(4-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.274031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6502943
• LogD (pH = 7.4): 3.6502943
• Log P: 3.6502943
• 摩尔折射率: 112.7457 cm^3
• 极化性: 42.985413 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.64
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9