2-amino-4-ethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 826812
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCC1CN(CCOC1)C
• Canonical SMILES: CCc1nc(sc1C(=O)NCC1COCCN(C1)C)N
• InChI: InChI=1S/C13H22N4O2S/c1-3-10-11(20-13(14)16-10)12(18)15-6-9-7-17(2)4-5-19-8-9/h9H,3-8H2,1-2H3,(H2,14,16)(H,15,18)
• InChIKey: MEUDFZSFLWTGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.03

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.3565855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.176036
• LogD (pH = 7.4): -0.4025145
• Log P: 0.37995437
• 摩尔折射率: 80.0687 cm^3
• 极化性: 30.131083 Å^3
• 极化表面积: 80.48 Å^2