N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 576960
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1(c2nc(C(=O)NCC3Cc4c(OC3)cccc4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H17N5O2/c24-18(15-5-3-7-17(22-15)23-11-20-21-12-23)19-9-13-8-14-4-1-2-6-16(14)25-10-13/h1-7,11-13H,8-10H2,(H,19,24)
• InChIKey: DXWMFNSFOSKFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.982031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4012682
• LogD (pH = 7.4): 1.4013689
• Log P: 1.4013702
• 摩尔折射率: 104.4543 cm^3
• 极化性: 34.730293 Å^3
• 极化表面积: 81.93 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: 1.23
• LOG S: -2.7
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4