7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 765611
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)Cc1nccs1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)Cc1nccs1)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-9-21-13(2)18(22-12)14-7-15-10-23(11-17-20-3-6-26-17)4-5-25-19(15)16(24)8-14/h3,6-9,24H,4-5,10-11H2,1-2H3
• InChIKey: UWNNWEVXZBKAMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.408448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2946225
• LogD (pH = 7.4): 1.5890435
• Log P: 1.5987846
• 摩尔折射率: 99.8572 cm^3
• 极化性: 39.82181 Å^3
• 极化表面积: 71.37 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.93
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3