6-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 857345
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(nc(N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)cnc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C21H21N5O3/c1-25(2)21(28)17-11-23-12-19(24-17)26-6-7-29-20-16(13-26)8-15(9-18(20)27)14-4-3-5-22-10-14/h3-5,8-12,27H,6-7,13H2,1-2H3
• InChIKey: APPQLTLIAXMTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.601435
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.386104
• LogD (pH = 7.4): 1.4419912
• Log P: 1.4455097
• 摩尔折射率: 109.0531 cm^3
• 极化性: 41.913418 Å^3
• 极化表面积: 91.68 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: 0.45
• LOG S: -2.44
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 3