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

• ChemBase编号: 712845
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCC(C)C)CC1OCCOC1
• Canonical SMILES: CC(CCn1c(=O)n(c2c1ccc(c2)C(=O)O)CC1COCCO1)C
• InChI: InChI=1S/C18H24N2O5/c1-12(2)5-6-19-15-4-3-13(17(21)22)9-16(15)20(18(19)23)10-14-11-24-7-8-25-14/h3-4,9,12,14H,5-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: XDGZHELVTXLIGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9770951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7667159
• LogD (pH = 7.4): -0.87385964
• Log P: 2.2982004
• 摩尔折射率: 91.6932 cm^3
• 极化性: 35.22079 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.21
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6