3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1H-imidazol-2-ylmethyl)propanamide

• ChemBase编号: 855954
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: n1c([nH]cc1)CNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(NCc1ncc[nH]1)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H17N3O3S/c19-15(18-10-14-16-4-5-17-14)3-8-22-11-1-2-12-13(9-11)21-7-6-20-12/h1-2,4-5,9H,3,6-8,10H2,(H,16,17)(H,18,19)
• InChIKey: WOWUGWVBCAIBGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.454286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1882831
• LogD (pH = 7.4): 0.79667675
• Log P: 0.82171655
• 摩尔折射率: 84.2208 cm^3
• 极化性: 32.689377 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.64
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6