N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 794579
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H22N4O2/c1-11-6-7-15-12(2)17(24-16(15)10-11)18(23)19-8-5-9-22-14(4)20-13(3)21-22/h6-7,10H,5,8-9H2,1-4H3,(H,19,23)
• InChIKey: KOZZUZMNNYNTBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.090015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4237578
• LogD (pH = 7.4): 2.4246972
• Log P: 2.424709
• 摩尔折射率: 104.9311 cm^3
• 极化性: 35.64027 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.78
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5