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

• ChemBase编号: 493809
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CC1COCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)CC1COCC1)C
• InChI: InChI=1S/C20H25N3O3/c1-13-9-21-14(2)19(22-13)16-7-17-11-23(10-15-3-5-25-12-15)4-6-26-20(17)18(24)8-16/h7-9,15,24H,3-6,10-12H2,1-2H3
• InChIKey: YIQMHKXPIXKLIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.429639
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.248377
• LogD (pH = 7.4): 0.5026852
• Log P: 0.978986
• 摩尔折射率: 99.3029 cm^3
• 极化性: 39.785034 Å^3
• 极化表面积: 67.71 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: 1.17
• LOG S: -1.78
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3