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

• ChemBase编号: 740624
• 分子式: C21H22N2O7S
• 平均质量: 446.47358
• 单一同位素质量: 446.11477205
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CC2)cc(c1)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H22N2O7S/c1-28-21(25)15-8-13(12-22-20(24)14-2-3-14)9-16(10-15)23-31(26,27)17-4-5-18-19(11-17)30-7-6-29-18/h4-5,8-11,14,23H,2-3,6-7,12H2,1H3,(H,22,24)
• InChIKey: WVIIPZMEPVOUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(cyclopropylformamido)methyl]-5-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoate
• IUPAC传统名: methyl 3-[(cyclopropylformamido)methyl]-5-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoate
• 别名: methyl 3-{[(cyclopropylcarbonyl)amino]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): 1.6998017
• LogD (pH = 7.4): 1.5645514
• Log P: 1.7019318
• 摩尔折射率: 111.1893 cm^3
• 极化性: 43.711617 Å^3
• 极化表面积: 120.03 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: 7
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.75
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 6