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

• ChemBase编号: 536948
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCc1scnc1C
• InChI: InChI=1S/C18H19N5O3S/c1-12-17(27-11-20-12)6-7-19-18(24)14-9-23(22-21-14)8-13-10-25-15-4-2-3-5-16(15)26-13/h2-5,9,11,13H,6-8,10H2,1H3,(H,19,24)
• InChIKey: HJQLSQRGFRNSJS-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-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7904257
• LogD (pH = 7.4): 1.7907314
• Log P: 1.7907538
• 摩尔折射率: 110.7001 cm^3
• 极化性: 37.677353 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: 1.38
• LOG S: -5.15
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6