8-methoxy-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 508978
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n12c(nnc1CCC2)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H20N4O3/c1-23-13-5-2-4-11-8-12(10-24-16(11)13)17(22)18-9-15-20-19-14-6-3-7-21(14)15/h2,4-5,12H,3,6-10H2,1H3,(H,18,22)
• InChIKey: NGUQDSKMIGIHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.894665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22983351
• LogD (pH = 7.4): 0.23020159
• Log P: 0.23020753
• 摩尔折射率: 89.0431 cm^3
• 极化性: 33.418842 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.07
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4