1-{6-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 788848
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(c2ncc(C(=O)C)cc2)C1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)c1ccc(cn1)C(=O)C)C
• InChI: InChI=1S/C22H22N4O3/c1-13-10-23-14(2)21(25-13)17-8-18-12-26(6-7-29-22(18)19(28)9-17)20-5-4-16(11-24-20)15(3)27/h4-5,8-11,28H,6-7,12H2,1-3H3
• InChIKey: ZAKMEZTYRDECKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 9.407148
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8457236
• LogD (pH = 7.4): 1.9618933
• Log P: 1.967905
• 摩尔折射率: 109.7671 cm^3
• 极化性: 42.656666 Å^3
• 极化表面积: 88.44 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: 1.9
• LOG S: -3.67
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3