2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 677163
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(CC(=O)N2CCN(C(=O)c3occc3)CCC2)sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C17H21N3O3S/c1-12-15(24-13(2)18-12)11-16(21)19-6-4-7-20(9-8-19)17(22)14-5-3-10-23-14/h3,5,10H,4,6-9,11H2,1-2H3
• InChIKey: ZICJVKFYACVFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-furoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3435853
• LogD (pH = 7.4): 0.34544173
• Log P: 0.34546545
• 摩尔折射率: 91.254 cm^3
• 极化性: 34.377064 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.15
• LOG S: -2.71
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3