1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-methanesulfonyl-1,4-diazepane

• ChemBase编号: 428370
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: c1(C(=O)N2CCN(S(=O)(=O)C)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H21N3O4S/c1-4-11-14-10(2)12(20-11)13(17)15-6-5-7-16(9-8-15)21(3,18)19/h4-9H2,1-3H3
• InChIKey: WPNFYMIYWMDROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-methanesulfonyl-1,4-diazepane
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-methanesulfonyl-1,4-diazepane
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-(methylsulfonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2828867
• LogD (pH = 7.4): -1.282886
• Log P: -1.282886
• 摩尔折射率: 77.9635 cm^3
• 极化性: 30.297552 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.21
• LOG S: -1.78
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2