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

• ChemBase编号: 647491
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1cnn(c1)CCCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(NCC1COc2c(C1)cccc2)CCCn1cncn1
• InChI: InChI=1S/C16H20N4O2/c21-16(6-3-7-20-12-17-11-19-20)18-9-13-8-14-4-1-2-5-15(14)22-10-13/h1-2,4-5,11-13H,3,6-10H2,(H,18,21)
• InChIKey: ZDXCTRZDSQJWGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.29365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9231914
• LogD (pH = 7.4): 0.92343354
• Log P: 0.92343664
• 摩尔折射率: 94.8654 cm^3
• 极化性: 31.746992 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.02
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6