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

• ChemBase编号: 635553
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1(cnnc1)c1ccc(C(=O)NCc2cc3c(OCCC3)cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H18N4O2/c24-19(15-4-6-17(7-5-15)23-12-21-22-13-23)20-11-14-3-8-18-16(10-14)2-1-9-25-18/h3-8,10,12-13H,1-2,9,11H2,(H,20,24)
• InChIKey: LTIFRPYXYFDJAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.443184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.901398
• LogD (pH = 7.4): 1.9015323
• Log P: 1.9015341
• 摩尔折射率: 107.1841 cm^3
• 极化性: 36.190697 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.33
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4