3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 494269
• 分子式: C28H29N5O5S
• 平均质量: 547.62536
• 单一同位素质量: 547.18894005
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1cc2c(OCCO2)cc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)S(=O)(=O)Nc1ccccc1)NCCCn1ccnc1
• InChI: InChI=1S/C28H29N5O5S/c34-28(30-9-4-11-33-12-10-29-20-33)22-16-24(31-19-21-7-8-26-27(15-21)38-14-13-37-26)18-25(17-22)39(35,36)32-23-5-2-1-3-6-23/h1-3,5-8,10,12,15-18,20,31-32H,4,9,11,13-14,19H2,(H,30,34)
• InChIKey: LBBOBYCLJNIDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[3-(imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.7319384
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.6770372
• LogD (pH = 7.4): 1.9856664
• Log P: 1.9956722
• 摩尔折射率: 149.435 cm^3
• 极化性: 56.861122 Å^3
• 极化表面积: 123.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.1
• LOG S: -6.48
• 极化表面积: 123.58 Å^2
• 可自由旋转的化学键: 10