1-(cyclopropylmethyl)-3-[(3,4-dimethoxypyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 651791
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CC1CC1)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1ccnc(c1OC)Cn1c2cc(ccc2n(c1=O)CC1CC1)C(=O)O
• InChI: InChI=1S/C20H21N3O5/c1-27-17-7-8-21-14(18(17)28-2)11-23-16-9-13(19(24)25)5-6-15(16)22(20(23)26)10-12-3-4-12/h5-9,12H,3-4,10-11H2,1-2H3,(H,24,25)
• InChIKey: LMVYHXHTFANACE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-[(3,4-dimethoxypyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-3-[(3,4-dimethoxypyridin-2-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-3-[(3,4-dimethoxypyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9570343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3631151
• LogD (pH = 7.4): -1.1284727
• Log P: 0.57766825
• 摩尔折射率: 100.2847 cm^3
• 极化性: 38.35934 Å^3
• 极化表面积: 92.2 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: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.61
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7