N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

• ChemBase编号: 824940
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(c1cc2c(OCCO2)cc1)NCc1c(nccc1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNS(=O)(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C16H19N3O4S/c1-19(2)16-12(4-3-7-17-16)11-18-24(20,21)13-5-6-14-15(10-13)23-9-8-22-14/h3-7,10,18H,8-9,11H2,1-2H3
• InChIKey: QINJVMOANAAXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.244776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.78354794
• LogD (pH = 7.4): 1.4967343
• Log P: 1.5253873
• 摩尔折射率: 91.2678 cm^3
• 极化性: 35.31089 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.78
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 3