N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 317472
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1oc(cc1)COC)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H19N3O4/c1-19-13-6-4-11(8-14(13)20(2)17(19)22)9-18-16(21)15-7-5-12(24-15)10-23-3/h4-8H,9-10H2,1-3H3,(H,18,21)
• InChIKey: ZRIGSDIJKNBMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.830374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89022213
• LogD (pH = 7.4): 0.890222
• Log P: 0.89022213
• 摩尔折射率: 88.6498 cm^3
• 极化性: 33.008335 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.62
• 极化表面积: 78.4 Å^2
• 可自由旋转的化学键: 5