1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(furan-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 380853
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCc1ccco1
• InChI: InChI=1S/C18H18N4O4/c23-18(19-8-7-13-4-3-9-24-13)15-11-22(21-20-15)10-14-12-25-16-5-1-2-6-17(16)26-14/h1-6,9,11,14H,7-8,10,12H2,(H,19,23)
• InChIKey: BEIVRHROMCNZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(furan-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(furan-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(2-furyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6996963
• LogD (pH = 7.4): 1.6996784
• Log P: 1.6996967
• 摩尔折射率: 103.507 cm^3
• 极化性: 34.98671 Å^3
• 极化表面积: 91.41 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: 7
• 质子供体: 1
• Log P: 1.76
• LOG S: -4.62
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6