4-(3-hydroxypropyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 837907
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CCCO
• Canonical SMILES: OCCCN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C17H20N2O3/c20-7-2-5-19-6-8-22-17-15(12-19)9-14(10-16(17)21)13-3-1-4-18-11-13/h1,3-4,9-11,20-21H,2,5-8,12H2
• InChIKey: ACRRLQMNKNAJTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.606302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8124898
• LogD (pH = 7.4): 0.79616195
• Log P: 1.0812917
• 摩尔折射率: 85.2128 cm^3
• 极化性: 34.123955 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -0.59
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4