(4Z)-4-(1-benzothiophen-3-ylmethylidene)-1-methyl-2-(morpholin-4-yl)-4,5-dihydro-1H-imidazol-5-one

• ChemBase编号: 71145
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: C1(=N/C(=C\c2c3c(sc2)cccc3)/C(=O)N1C)N1CCOCC1
• Canonical SMILES: O=C1/C(=C/c2csc3c2cccc3)/N=C(N1C)N1CCOCC1
• InChI: InChI=1S/C17H17N3O2S/c1-19-16(21)14(18-17(19)20-6-8-22-9-7-20)10-12-11-23-15-5-3-2-4-13(12)15/h2-5,10-11H,6-9H2,1H3/b14-10-
• InChIKey: XAZFYJXOALCXQG-UVTDQMKNSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-4-(1-benzothiophen-3-ylmethylidene)-1-methyl-2-(morpholin-4-yl)-4,5-dihydro-1H-imidazol-5-one
• IUPAC传统名: (5Z)-5-(1-benzothiophen-3-ylmethylidene)-3-methyl-2-(morpholin-4-yl)imidazol-4-one
• 别名: 5-Benzo[b]thiophen-3-ylmethylene-3-methyl-2-morpholin-4-yl-3,5-dihydro-imidazol-4-one

登记号

• PubChem SID: 162103576
• PubChem CID: 71299871

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.168011
• LogD (pH = 7.4): 2.1681154
• Log P: 2.1681168
• 摩尔折射率: 91.2873 cm^3
• 极化性: 35.201317 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false