methyl 3-(butanamidomethyl)-5-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoate

• ChemBase编号: 366051
• 分子式: C21H24N2O7S
• 平均质量: 448.48946
• 单一同位素质量: 448.13042212
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCC(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H24N2O7S/c1-3-4-20(24)22-13-14-9-15(21(25)28-2)11-16(10-14)23-31(26,27)17-5-6-18-19(12-17)30-8-7-29-18/h5-6,9-12,23H,3-4,7-8,13H2,1-2H3,(H,22,24)
• InChIKey: MMPLEXIFKDLWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(butanamidomethyl)-5-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoate
• IUPAC传统名: methyl 3-(butanamidomethyl)-5-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoate
• 别名: methyl 3-[(butyrylamino)methyl]-5-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 7.7554593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.06511
• LogD (pH = 7.4): 1.9298596
• Log P: 2.0672402
• 摩尔折射率: 113.018 cm^3
• 极化性: 44.424366 Å^3
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.0
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 5