N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 496798
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c12C(C(=O)NCc3c(cc4c(c3)OCCO4)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H20N4O4/c1-23-12-7-14-13(24-4-5-25-14)6-10(12)8-19-17(22)16-15-11(2-3-18-16)20-9-21-15/h6-7,9,16,18H,2-5,8H2,1H3,(H,19,22)(H,20,21)
• InChIKey: MFJSSTHTDMONDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.824174
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.522336
• LogD (pH = 7.4): -0.38315418
• Log P: -0.28322947
• 摩尔折射率: 89.7683 cm^3
• 极化性: 34.74513 Å^3
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.08
• LOG S: -2.1
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 4