1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 841616
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(ncc(s1)CN1CCC(=O)NCC1C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C17H21N3O2S/c1-12-9-18-16(21)7-8-20(12)11-13-10-19-17(23-13)14-5-3-4-6-15(14)22-2/h3-6,10,12H,7-9,11H2,1-2H3,(H,18,21)
• InChIKey: ZKRAWDKSXSIOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-methyl-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.34
• LOG S: -2.76
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.48095936
• LogD (pH = 7.4): 1.278566
• Log P: 1.9497534
• 摩尔折射率: 101.1107 cm^3
• 极化性: 35.79861 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.946606
• 质子受体: 4
• 质子供体: 1