2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 734860
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: n1c(CC(=O)N2CCN(C(=O)C3OCCC3)CCC2)csc1C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C16H23N3O3S/c1-12-17-13(11-23-12)10-15(20)18-5-3-6-19(8-7-18)16(21)14-4-2-9-22-14/h11,14H,2-10H2,1H3
• InChIKey: OCLKXGPHQRZLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(tetrahydro-2-furanylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.940928
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0046399916
• LogD (pH = 7.4): -0.0032997883
• Log P: -0.0032826727
• 摩尔折射率: 87.1847 cm^3
• 极化性: 33.69486 Å^3
• 极化表面积: 62.74 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: -0.31
• LOG S: -2.71
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3