3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]benzamide

• ChemBase编号: 790873
• 分子式: C24H29N5O4S
• 平均质量: 483.58316
• 单一同位素质量: 483.19402543
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1cc2c(OCC2)cc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2ccc3c(c2)CCO3)cc(c1)S(=O)(=O)N(C)C)NCCCn1cncc1
• InChI: InChI=1S/C24H29N5O4S/c1-28(2)34(31,32)22-14-20(24(30)26-7-3-9-29-10-8-25-17-29)13-21(15-22)27-16-18-4-5-23-19(12-18)6-11-33-23/h4-5,8,10,12-15,17,27H,3,6-7,9,11,16H2,1-2H3,(H,26,30)
• InChIKey: NSVAFKNZHRPEMM-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-[3-(1H-imidazol-1-yl)propyl]benzamide
• IUPAC传统名: 3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-[3-(imidazol-1-yl)propyl]benzamide
• 别名: 3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-[(dimethylamino)sulfonyl]-N-[3-(1H-imidazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.130303
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6143742
• LogD (pH = 7.4): 1.0786337
• Log P: 1.1473002
• 摩尔折射率: 133.3695 cm^3
• 极化性: 50.20461 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.08
• LOG S: -6.18
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 9