3-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 453469
• 分子式: C16H13ClN4O2
• 平均质量: 328.75302
• 单一同位素质量: 328.07270336
• SMILES: n1c(n[nH]c1Cc1c(cc2c(c1)OCCO2)Cl)c1cnccc1
• Canonical SMILES: Clc1cc2OCCOc2cc1Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H13ClN4O2/c17-12-8-14-13(22-4-5-23-14)6-11(12)7-15-19-16(21-20-15)10-2-1-3-18-9-10/h1-3,6,8-9H,4-5,7H2,(H,19,20,21)
• InChIKey: WWYDDOWUMOFBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 3-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,4-triazol-3-yl}pyridine
• 别名: 3-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,4-triazol-3-yl}pyridine

理论计算性质

JChem

• Acid pKa: 9.036222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7647638
• LogD (pH = 7.4): 2.7620294
• Log P: 2.7717564
• 摩尔折射率: 97.0985 cm^3
• 极化性: 33.18431 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.35
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 3