3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]propanamide

• ChemBase编号: 784599
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)[nH]c(=O)[nH]2)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H19N3O4S/c23-18(20-11-12-1-3-14-15(9-12)22-19(24)21-14)5-8-27-13-2-4-16-17(10-13)26-7-6-25-16/h1-4,9-10H,5-8,11H2,(H,20,23)(H2,21,22,24)
• InChIKey: YZMDPXXHYXVHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.70134
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0391836
• LogD (pH = 7.4): 2.0391817
• Log P: 2.0391836
• 摩尔折射率: 105.8758 cm^3
• 极化性: 39.310394 Å^3
• 极化表面积: 88.69 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: 3
• Log P: 2.46
• LOG S: -4.11
• 极化表面积: 96.21 Å^2
• 可自由旋转的化学键: 6