methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-[(2-ethylbutanamido)methyl]benzoate

• ChemBase编号: 634283
• 分子式: C23H28N2O7S
• 平均质量: 476.54262
• 单一同位素质量: 476.16172225
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(CC)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCC(C(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C23H28N2O7S/c1-4-16(5-2)22(26)24-14-15-10-17(23(27)30-3)12-18(11-15)25-33(28,29)19-6-7-20-21(13-19)32-9-8-31-20/h6-7,10-13,16,25H,4-5,8-9,14H2,1-3H3,(H,24,26)
• InChIKey: NLVORRZULZWHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-[(2-ethylbutanamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-[(2-ethylbutanamido)methyl]benzoate
• 别名: methyl 3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-5-{[(2-ethylbutanoyl)amino]methyl}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): 3.052665
• LogD (pH = 7.4): 2.9174147
• Log P: 3.054795
• 摩尔折射率: 122.1935 cm^3
• 极化性: 48.08586 Å^3
• 极化表面积: 120.03 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: 3.67
• LOG S: -4.49
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 6