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

• ChemBase编号: 488951
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H21N5O3S/c1-12-13(2)28-18(21-12)7-8-20-19(25)15-10-24(23-22-15)9-14-11-26-16-5-3-4-6-17(16)27-14/h3-6,10,14H,7-9,11H2,1-2H3,(H,20,25)
• InChIKey: QTDBJHIUSFTWGE-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-(dimethyl-1,3-thiazol-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-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3245234
• LogD (pH = 7.4): 2.3256602
• Log P: 2.3256934
• 摩尔折射率: 115.1333 cm^3
• 极化性: 39.429897 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: 1.88
• LOG S: -5.88
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6