3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 494236
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H20N2O6/c1-26-9-8-21-15-7-6-13(19(23)24)10-16(15)22(20(21)25)11-14-12-27-17-4-2-3-5-18(17)28-14/h2-7,10,14H,8-9,11-12H2,1H3,(H,23,24)
• InChIKey: PPBXAOLHTJPVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9742043
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.68637305
• LogD (pH = 7.4): -0.9530423
• Log P: 2.2206361
• 摩尔折射率: 99.2429 cm^3
• 极化性: 38.122883 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.84
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 6