4-(2,3-dihydro-1H-inden-2-yl)-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 365257
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(C2Cc3c(C2)cccc3)C1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H25N3O2/c1-15-13-25-16(2)23(26-15)19-9-20-14-27(7-8-29-24(20)22(28)12-19)21-10-17-5-3-4-6-18(17)11-21/h3-6,9,12-13,21,28H,7-8,10-11,14H2,1-2H3
• InChIKey: OFMSSZCMKGUULZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.44706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6068101
• LogD (pH = 7.4): 2.375371
• Log P: 3.0413291
• 摩尔折射率: 113.0566 cm^3
• 极化性: 44.87648 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.98
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2