2-(5-carbamoyl-2-methylphenyl)-6-methoxy-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 545496
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1c(c2cc(C(=O)N)ccc2C)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C22H28N2O3/c1-13(2)24(14(3)4)22(26)20-17(8-7-9-19(20)27-6)18-12-16(21(23)25)11-10-15(18)5/h7-14H,1-6H3,(H2,23,25)
• InChIKey: OCTMYFBVSVUZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-carbamoyl-2-methylphenyl)-6-methoxy-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-(5-carbamoyl-2-methylphenyl)-N,N-diisopropyl-6-methoxybenzamide
• 别名: N~2~,N~2~-diisopropyl-3-methoxy-6'-methylbiphenyl-2,3'-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.834623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6716192
• LogD (pH = 7.4): 3.67162
• Log P: 3.67162
• 摩尔折射率: 108.9836 cm^3
• 极化性: 42.28045 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.24
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6