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

• ChemBase编号: 363844
• 分子式: C18H18ClN3O4
• 平均质量: 375.80622
• 单一同位素质量: 375.09858375
• SMILES: c1(nc(n(n1)CCO)Cc1c(cc2c(c1)OCCO2)Cl)c1oc(cc1)C
• Canonical SMILES: OCCn1nc(nc1Cc1cc2OCCOc2cc1Cl)c1ccc(o1)C
• InChI: InChI=1S/C18H18ClN3O4/c1-11-2-3-14(26-11)18-20-17(22(21-18)4-5-23)9-12-8-15-16(10-13(12)19)25-7-6-24-15/h2-3,8,10,23H,4-7,9H2,1H3
• InChIKey: MHSAUWJWJDKFOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.561277
• LogD (pH = 7.4): 2.5612864
• Log P: 2.5612864
• 摩尔折射率: 118.3043 cm^3
• 极化性: 36.997665 Å^3
• 极化表面积: 82.54 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: 2.82
• LOG S: -4.35
• 极化表面积: 82.54 Å^2
• 可自由旋转的化学键: 5