2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-ethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 423741
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: CCc1nc(sc1C(=O)NCCC1COc2c(O1)cccc2)N
• InChI: InChI=1S/C16H19N3O3S/c1-2-11-14(23-16(17)19-11)15(20)18-8-7-10-9-21-12-5-3-4-6-13(12)22-10/h3-6,10H,2,7-9H2,1H3,(H2,17,19)(H,18,20)
• InChIKey: MUUYAWBBJUPREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-ethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-ethyl-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-ethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.360807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9584857
• LogD (pH = 7.4): 1.9605778
• Log P: 1.9606047
• 摩尔折射率: 87.9997 cm^3
• 极化性: 33.33411 Å^3
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.28
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 5