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

• ChemBase编号: 613268
• 分子式: C13H21N3O3S2
• 平均质量: 331.45414
• 单一同位素质量: 331.10243355
• SMILES: c1(C(=O)N2CCN(S(=O)(=O)C)CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C13H21N3O3S2/c1-4-11-12(20-10(2)14-11)13(17)15-6-5-7-16(9-8-15)21(3,18)19/h4-9H2,1-3H3
• InChIKey: UILXATHCKYQLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-methanesulfonyl-1,4-diazepane
• IUPAC传统名: 1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-methanesulfonyl-1,4-diazepane
• 别名: 1-[(4-ethyl-2-methyl-1,3-thiazol-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): -0.35362312
• LogD (pH = 7.4): -0.3535473
• Log P: -0.35354635
• 摩尔折射率: 82.3691 cm^3
• 极化性: 32.074432 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.0
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2