7-(3,6-dimethylpyrazin-2-yl)-4-[(2S)-piperidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 598759
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)[C@H]2NCCCC2)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)[C@@H]1CCCCN1
• InChI: InChI=1S/C21H26N4O3/c1-13-11-23-14(2)19(24-13)15-9-16-12-25(7-8-28-20(16)18(26)10-15)21(27)17-5-3-4-6-22-17/h9-11,17,22,26H,3-8,12H2,1-2H3/t17-/m0/s1
• InChIKey: GPTCFBGNPFEGSS-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522837
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0654132
• LogD (pH = 7.4): -0.5520314
• Log P: 0.5580531
• 摩尔折射率: 105.002 cm^3
• 极化性: 42.14155 Å^3
• 极化表面积: 87.58 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: 2
• Log P: 1.03
• LOG S: -2.87
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 2