2-(methylsulfanyl)-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide

• ChemBase编号: 709522
• 分子式: C16H25NO4S
• 平均质量: 327.439
• 单一同位素质量: 327.15042929
• SMILES: c1(CN(C(=O)CSC)C(C)C)c(cc(c(c1)OC)OC)OC
• Canonical SMILES: CSCC(=O)N(C(C)C)Cc1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C16H25NO4S/c1-11(2)17(16(18)10-22-6)9-12-7-14(20-4)15(21-5)8-13(12)19-3/h7-8,11H,9-10H2,1-6H3
• InChIKey: VHYWWQOIYAYQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
• IUPAC传统名: N-isopropyl-2-(methylsulfanyl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
• 别名: N-isopropyl-2-(methylthio)-N-(2,4,5-trimethoxybenzyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0554807
• LogD (pH = 7.4): 2.0554807
• Log P: 2.0554807
• 摩尔折射率: 89.9091 cm^3
• 极化性: 35.051094 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.54
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8