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

• ChemBase编号: 313746
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2ncccc2)C)C)cc(c1)NCc1cc2c(OCC2)cc1)N(C)C
• Canonical SMILES: CC(N(C(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(c1)S(=O)(=O)N(C)C)C)c1ccccn1
• InChI: InChI=1S/C26H30N4O4S/c1-18(24-7-5-6-11-27-24)30(4)26(31)21-14-22(16-23(15-21)35(32,33)29(2)3)28-17-19-8-9-25-20(13-19)10-12-34-25/h5-9,11,13-16,18,28H,10,12,17H2,1-4H3
• InChIKey: RHESVVXUTAVZIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.833246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.546515
• LogD (pH = 7.4): 2.5609393
• Log P: 2.5611265
• 摩尔折射率: 137.8877 cm^3
• 极化性: 52.46656 Å^3
• 极化表面积: 91.84 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: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.1
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7