1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 612778
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccncc1)Cc1cnccc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccncc2)CN(CC1=O)Cc1cccnc1
• InChI: InChI=1S/C22H25N5O2S/c1-17-25-20(16-30-17)11-27-13-21(29-15-18-4-7-23-8-5-18)12-26(14-22(27)28)10-19-3-2-6-24-9-19/h2-9,16,21H,10-15H2,1H3
• InChIKey: IMJNKRPMAVUEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-4-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06436599
• LogD (pH = 7.4): 0.7277721
• Log P: 0.7512328
• 摩尔折射率: 115.0839 cm^3
• 极化性: 44.686115 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -0.4
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7