3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 685617
• 分子式: C19H25N3O6
• 平均质量: 391.4183
• 单一同位素质量: 391.17433554
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)CC(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)CC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H25N3O6/c1-12-9-20(10-13(2)28-12)17(23)11-22-16-8-14(18(24)25)4-5-15(16)21(19(22)26)6-7-27-3/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,24,25)/t12-,13+
• InChIKey: FIABVUBCBZLXLR-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 3-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9728103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9565452
• LogD (pH = 7.4): -2.5953991
• Log P: 0.579058
• 摩尔折射率: 100.1386 cm^3
• 极化性: 38.33393 Å^3
• 极化表面积: 99.62 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: 2.47
• LOG S: -4.16
• 极化表面积: 103.0 Å^2
• 可自由旋转的化学键: 6