1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 642992
• 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)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCCc1scnc1C
• InChI: InChI=1S/C19H21N5O3S/c1-13-18(28-12-21-13)7-4-8-20-19(25)15-10-24(23-22-15)9-14-11-26-16-5-2-3-6-17(16)27-14/h2-3,5-6,10,12,14H,4,7-9,11H2,1H3,(H,20,25)
• InChIKey: RSYXAUUNKHDHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.727508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.234986
• LogD (pH = 7.4): 2.2353003
• Log P: 2.2353225
• 摩尔折射率: 115.3447 cm^3
• 极化性: 39.506226 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7
• 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: -5.54
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7