N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 864780
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: c12nc(cn1CCS2)CNC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H15N3O3S/c19-14(13-9-20-11-3-1-2-4-12(11)21-13)16-7-10-8-18-5-6-22-15(18)17-10/h1-4,8,13H,5-7,9H2,(H,16,19)
• InChIKey: JNMJAWFDGGVQES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.329136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3434019
• LogD (pH = 7.4): 1.3848972
• Log P: 1.3854592
• 摩尔折射率: 81.9725 cm^3
• 极化性: 31.914795 Å^3
• 极化表面积: 65.38 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: 0.14
• LOG S: -2.94
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3