3-{2-[bis(propan-2-yl)carbamoyl]phenyl}-4-methoxy-N-methylbenzamide

• ChemBase编号: 863863
• 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)NC)ccc2OC)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: COc1ccc(cc1c1ccccc1C(=O)N(C(C)C)C(C)C)C(=O)NC
• InChI: InChI=1S/C22H28N2O3/c1-14(2)24(15(3)4)22(26)18-10-8-7-9-17(18)19-13-16(21(25)23-5)11-12-20(19)27-6/h7-15H,1-6H3,(H,23,25)
• InChIKey: QBUXXIQTQDBJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[bis(propan-2-yl)carbamoyl]phenyl}-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-[2-(diisopropylcarbamoyl)phenyl]-4-methoxy-N-methylbenzamide
• 别名: N~2~,N~2~-diisopropyl-6'-methoxy-N~3~'-methylbiphenyl-2,3'-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.142778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3818743
• LogD (pH = 7.4): 3.3818746
• Log P: 3.3818746
• 摩尔折射率: 108.8391 cm^3
• 极化性: 42.35965 Å^3
• 极化表面积: 58.64 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: 2.21
• LOG S: -3.77
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6