3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 658741
• 分子式: C26H30N4O5S
• 平均质量: 510.6052
• 单一同位素质量: 510.19369108
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2ccncc2)C)C)cc(c1)NCc1cc2c(OCCO2)cc1)N(C)C
• Canonical SMILES: CC(N(C(=O)c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)S(=O)(=O)N(C)C)C)c1ccncc1
• InChI: InChI=1S/C26H30N4O5S/c1-18(20-7-9-27-10-8-20)30(4)26(31)21-14-22(16-23(15-21)36(32,33)29(2)3)28-17-19-5-6-24-25(13-19)35-12-11-34-24/h5-10,13-16,18,28H,11-12,17H2,1-4H3
• InChIKey: UCVWIPXSYIWGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]benzamide
• IUPAC传统名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]benzamide
• 别名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-[(dimethylamino)sulfonyl]-N-methyl-N-[1-(4-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 17.827353
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8500756
• LogD (pH = 7.4): 1.9567838
• Log P: 1.9583806
• 摩尔折射率: 139.5194 cm^3
• 极化性: 53.23806 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.25
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7