methyl 2-[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 375372
• 分子式: C19H25NO4S
• 平均质量: 363.4711
• 单一同位素质量: 363.15042929
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NC(C(=O)OC)CCSC
• InChI: InChI=1S/C19H25NO4S/c1-5-6-13-7-8-16-14(11-13)12(2)17(24-16)18(21)20-15(9-10-25-4)19(22)23-3/h7-8,11,15H,5-6,9-10H2,1-4H3,(H,20,21)
• InChIKey: GDHBCTDAHTZSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]-4-(methylsulfanyl)butanoate
• 别名: methyl N-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]methioninate

理论计算性质

JChem

• Log P: 3.8867369
• 摩尔折射率: 100.4724 cm^3
• 极化性: 39.629486 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.110948
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8867369
• LogD (pH = 7.4): 3.8867369

Provided by Chembridge

• Log P: 3.82
• LOG S: -6.54
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1