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

• ChemBase编号: 342160
• 分子式: C21H27NO3S
• 平均质量: 373.50898
• 单一同位素质量: 373.17116473
• SMILES: C(=O)(c1c(c2sc(cc2)C(=O)CC)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1ccc(s1)C(=O)CC
• InChI: InChI=1S/C21H27NO3S/c1-7-16(23)19-12-11-18(26-19)15-9-8-10-17(25-6)20(15)21(24)22(13(2)3)14(4)5/h8-14H,7H2,1-6H3
• InChIKey: VUXSSLVNPKPVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,N-bis(propan-2-yl)-6-(5-propanoylthiophen-2-yl)benzamide
• IUPAC传统名: N,N-diisopropyl-2-methoxy-6-(5-propanoylthiophen-2-yl)benzamide
• 别名: N,N-diisopropyl-2-methoxy-6-(5-propionyl-2-thienyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.53201
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.475329
• LogD (pH = 7.4): 4.475329
• Log P: 4.475329
• 摩尔折射率: 106.5677 cm^3
• 极化性: 41.932255 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 3.49
• LOG S: -4.9
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7