3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase编号: 626635
• 分子式: C19H19NO7S
• 平均质量: 405.42166
• 单一同位素质量: 405.08822295
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc2c(OCCO2)cc1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H19NO7S/c21-19(22)15-9-14(13-1-2-17-18(12-13)27-8-7-26-17)10-16(11-15)28(23,24)20-3-5-25-6-4-20/h1-2,9-12H,3-8H2,(H,21,22)
• InChIKey: FOOCPUNSAUYDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-ylsulfonyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6669114
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.20470014
• LogD (pH = 7.4): -1.6924335
• Log P: 1.6260691
• 摩尔折射率: 100.4336 cm^3
• 极化性: 40.563984 Å^3
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.29
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 3