N-(cyclohex-1-en-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

• ChemBase编号: 859581
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: c12cc(SCCC(=O)NCC3=CCCCC3)ccc1OCCO2
• Canonical SMILES: O=C(NCC1=CCCCC1)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H23NO3S/c20-18(19-13-14-4-2-1-3-5-14)8-11-23-15-6-7-16-17(12-15)22-10-9-21-16/h4,6-7,12H,1-3,5,8-11,13H2,(H,19,20)
• InChIKey: XNUVLTWOGIHJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.196588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9292045
• LogD (pH = 7.4): 2.9292045
• Log P: 2.9292045
• 摩尔折射率: 93.8444 cm^3
• 极化性: 36.332394 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.99
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6