1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 818810
• 分子式: C18H18N6O3S
• 平均质量: 398.43892
• 单一同位素质量: 398.11610947
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H18N6O3S/c25-17(19-7-12-8-23-5-6-28-18(23)20-12)14-10-24(22-21-14)9-13-11-26-15-3-1-2-4-16(15)27-13/h1-4,8,10,13H,5-7,9,11H2,(H,19,25)
• InChIKey: YFVZPQDTZNLWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.547154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6053878
• LogD (pH = 7.4): 1.6468406
• Log P: 1.647425
• 摩尔折射率: 114.0464 cm^3
• 极化性: 39.047405 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.94
• LOG S: -5.38
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 5