N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 774335
• 分子式: C16H15N3O3S
• 平均质量: 329.3736
• 单一同位素质量: 329.08341236
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H15N3O3S/c1-10-14(19-6-7-23-16(19)18-10)15(20)17-8-11-9-21-12-4-2-3-5-13(12)22-11/h2-7,11H,8-9H2,1H3,(H,17,20)
• InChIKey: BLTXZHZQNZXUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.742204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.292695
• LogD (pH = 7.4): 1.293548
• Log P: 1.2935588
• 摩尔折射率: 96.6731 cm^3
• 极化性: 32.391502 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.02
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3