1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 753466
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(N2Cc3c(OCC2)cccc3)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H20N4O2/c22-14-6-8-20(12-14)16-5-7-18-17(19-16)21-9-10-23-15-4-2-1-3-13(15)11-21/h1-5,7,14,22H,6,8-12H2
• InChIKey: AVUMDLISOGWBQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: 1-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)pyrimidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0790168
• LogD (pH = 7.4): 2.0932581
• Log P: 2.1924434
• 摩尔折射率: 89.8047 cm^3
• 极化性: 33.141308 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.56
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2