N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(ethylsulfanyl)propanamide

• ChemBase编号: 699215
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: O1c2c(CC(C1)CNC(=O)CCSCC)cccc2
• Canonical SMILES: CCSCCC(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H21NO2S/c1-2-19-8-7-15(17)16-10-12-9-13-5-3-4-6-14(13)18-11-12/h3-6,12H,2,7-11H2,1H3,(H,16,17)
• InChIKey: ZKSSJVAQRUXXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(ethylsulfanyl)propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(ethylsulfanyl)propanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(ethylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.771353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2930207
• LogD (pH = 7.4): 2.2930207
• Log P: 2.2930207
• 摩尔折射率: 79.7136 cm^3
• 极化性: 31.116037 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.54
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6