3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 423753
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(n(ccn1)CC)CNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: CCn1ccnc1CNC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H21N3O3S/c1-2-20-7-6-18-16(20)12-19-17(21)5-10-24-13-3-4-14-15(11-13)23-9-8-22-14/h3-4,6-7,11H,2,5,8-10,12H2,1H3,(H,19,21)
• InChIKey: RGHJVAQCOPSFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1-ethylimidazol-2-yl)methyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.0980835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86463934
• LogD (pH = 7.4): 1.3853168
• Log P: 1.4022006
• 摩尔折射率: 93.8661 cm^3
• 极化性: 36.28128 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.31
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7