6-amino-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]hexan-1-one

• ChemBase编号: 668701
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C(=O)CCCCCN
• Canonical SMILES: NCCCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H25N3O3/c21-7-3-1-2-6-19(25)23-9-10-26-20-17(14-23)11-16(12-18(20)24)15-5-4-8-22-13-15/h4-5,8,11-13,24H,1-3,6-7,9-10,14,21H2
• InChIKey: BKITYGSLLQDXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]hexan-1-one
• IUPAC传统名: 6-amino-1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]hexan-1-one
• 别名: 4-(6-aminohexanoyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.504827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6497426
• LogD (pH = 7.4): -1.0570937
• Log P: 0.65424
• 摩尔折射率: 100.3424 cm^3
• 极化性: 40.23585 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.48
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 6