methyl 2-[3-(2-methyl-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 822429
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H24N2O3S/c1-13-12-14-6-4-5-7-16(14)20(13)10-8-17(21)19-15(9-11-24-3)18(22)23-2/h4-7,12,15H,8-11H2,1-3H3,(H,19,21)
• InChIKey: ZSGZXDQYLAJLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(2-methyl-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-[3-(2-methylindol-1-yl)propanamido]-4-(methylsulfanyl)butanoate
• 别名: methyl 2-{[3-(2-methyl-1H-indol-1-yl)propanoyl]amino}-4-(methylthio)butanoate

理论计算性质

JChem

• Acid pKa: 12.741626
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4710445
• LogD (pH = 7.4): 2.4710429
• Log P: 2.4710448
• 摩尔折射率: 97.1301 cm^3
• 极化性: 38.897274 Å^3
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.45
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 9