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

• ChemBase编号: 451001
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)C2(OCCC2)C)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C(=O)C1(C)CCCO1)C
• InChI: InChI=1S/C21H25N3O4/c1-13-11-22-14(2)18(23-13)15-9-16-12-24(6-8-27-19(16)17(25)10-15)20(26)21(3)5-4-7-28-21/h9-11,25H,4-8,12H2,1-3H3
• InChIKey: ZJCPKHTVCDUFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-(2-methyloxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-(2-methyloxolane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-[(2-methyltetrahydrofuran-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.407001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2455605
• LogD (pH = 7.4): 1.2414222
• Log P: 1.2456447
• 摩尔折射率: 103.4334 cm^3
• 极化性: 41.311207 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.81
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2