2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)ethan-1-one

• ChemBase编号: 675928
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c12=NCCn1c(CC(=O)N1CCc3c(CC1)ccc(c3)OC)cs2
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C18H21N3O2S/c1-23-16-3-2-13-4-7-20(8-5-14(13)10-16)17(22)11-15-12-24-18-19-6-9-21(15)18/h2-3,10,12H,4-9,11H2,1H3
• InChIKey: SRKRXIHEBPBUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)ethan-1-one
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
• 别名: 3-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85356325
• LogD (pH = 7.4): 1.468144
• Log P: 1.4859867
• 摩尔折射率: 97.8215 cm^3
• 极化性: 36.834557 Å^3
• 极化表面积: 45.14 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.54
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 3