3-[(3,5-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 501611
• 分子式: C20H22N2O6
• 平均质量: 386.39848
• 单一同位素质量: 386.14778643
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1cc(OC)cc(c1)OC)C(=O)O
• InChI: InChI=1S/C20H22N2O6/c1-26-7-6-21-17-5-4-14(19(23)24)10-18(17)22(20(21)25)12-13-8-15(27-2)11-16(9-13)28-3/h4-5,8-11H,6-7,12H2,1-3H3,(H,23,24)
• InChIKey: ZVRWFCGOCFIJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 3-[(3,5-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 3-(3,5-dimethoxybenzyl)-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• 摩尔折射率: 102.0653 cm^3
• 极化性: 38.831875 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.9737365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7204333
• LogD (pH = 7.4): -0.91879374
• Log P: 2.255146

Provided by Chembridge

• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.76