N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 692090
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: C(=O)(N(C(c1cc2c(OCCO2)cc1)C)C)c1cc(n2cnnc2)ccc1
• Canonical SMILES: CC(N(C(=O)c1cccc(c1)n1cnnc1)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H20N4O3/c1-14(15-6-7-18-19(11-15)27-9-8-26-18)23(2)20(25)16-4-3-5-17(10-16)24-12-21-22-13-24/h3-7,10-14H,8-9H2,1-2H3
• InChIKey: QKXNTENYQPMDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7279959
• LogD (pH = 7.4): 1.72813
• Log P: 1.7281318
• 摩尔折射率: 113.0832 cm^3
• 极化性: 38.791336 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 1.58
• LOG S: -3.21
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4