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

• ChemBase编号: 443019
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCc1cscn1
• InChI: InChI=1S/C17H17N5O3S/c23-17(18-6-5-12-10-26-11-19-12)14-8-22(21-20-14)7-13-9-24-15-3-1-2-4-16(15)25-13/h1-4,8,10-11,13H,5-7,9H2,(H,18,23)
• InChIKey: NQFWETGNUNDUJW-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-(1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722587
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5564784
• LogD (pH = 7.4): 1.5567458
• Log P: 1.5567677
• 摩尔折射率: 105.6363 cm^3
• 极化性: 35.928757 Å^3
• 极化表面积: 91.16 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: 0.93
• LOG S: -4.79
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6