3-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 554062
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c2n(nc(n2)CCOC)Cc2ccccc2)c2c(oc1C)CCCC2=O
• Canonical SMILES: COCCc1nn(c(n1)c1c(C)oc2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-14-19(20-16(25)9-6-10-17(20)27-14)21-22-18(11-12-26-2)23-24(21)13-15-7-4-3-5-8-15/h3-5,7-8H,6,9-13H2,1-2H3
• InChIKey: WOYBWKYPCBXCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[2-benzyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.182256
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1394699
• LogD (pH = 7.4): 3.1394858
• Log P: 3.139486
• 摩尔折射率: 125.5902 cm^3
• 极化性: 39.34909 Å^3
• 极化表面积: 70.15 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.5
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6