N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 585686
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(c2cc(C(=O)NCC3Cc4c(OC3)c(OC)ccc4)ccn2)cnnc1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C19H19N5O3/c1-26-16-4-2-3-14-7-13(10-27-18(14)16)9-21-19(25)15-5-6-20-17(8-15)24-11-22-23-12-24/h2-6,8,11-13H,7,9-10H2,1H3,(H,21,25)
• InChIKey: ZUZYYGCTXQYXAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.549503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8575144
• LogD (pH = 7.4): 0.85784435
• Log P: 0.8578486
• 摩尔折射率: 111.2895 cm^3
• 极化性: 37.263184 Å^3
• 极化表面积: 91.16 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.61
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5