3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-5-methanesulfonamido-N-phenylbenzamide

• ChemBase编号: 590097
• 分子式: C24H25N3O5S
• 平均质量: 467.5374
• 单一同位素质量: 467.15149192
• SMILES: S(=O)(=O)(Nc1cc(C(=O)Nc2ccccc2)cc(c1)CNCc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(c1cc(CNCc2ccc3c(c2)OCCO3)cc(c1)NS(=O)(=O)C)Nc1ccccc1
• InChI: InChI=1S/C24H25N3O5S/c1-33(29,30)27-21-12-18(11-19(14-21)24(28)26-20-5-3-2-4-6-20)16-25-15-17-7-8-22-23(13-17)32-10-9-31-22/h2-8,11-14,25,27H,9-10,15-16H2,1H3,(H,26,28)
• InChIKey: PSHSAHMAAFWONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-5-methanesulfonamido-N-phenylbenzamide
• IUPAC传统名: 3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-5-methanesulfonamido-N-phenylbenzamide
• 别名: 3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-5-[(methylsulfonyl)amino]-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 9.005507
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.1614467
• LogD (pH = 7.4): 1.5544515
• Log P: 1.903031
• 摩尔折射率: 127.0927 cm^3
• 极化性: 49.196198 Å^3
• 极化表面积: 105.76 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: 3
• Log P: 2.13
• LOG S: -4.18
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 7