1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 367273
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c12=NCCCn1c(CC(=O)N1CCc3c(CC1)ccc(c3)OC)cs2
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H23N3O2S/c1-24-17-4-3-14-5-9-21(10-6-15(14)11-17)18(23)12-16-13-25-19-20-7-2-8-22(16)19/h3-4,11,13H,2,5-10,12H2,1H3
• InChIKey: QJTWRVFSYOIZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-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): 0.291305
• LogD (pH = 7.4): 1.4565871
• Log P: 1.5459464
• 摩尔折射率: 102.6869 cm^3
• 极化性: 38.67436 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: 2.53
• LOG S: -3.97
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 3