4-[(2R)-oxolane-2-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 579606
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(C(=O)[C@@H]2OCCC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)[C@H]1CCCO1
• InChI: InChI=1S/C19H20N2O4/c22-16-10-14(13-3-1-5-20-11-13)9-15-12-21(6-8-25-18(15)16)19(23)17-4-2-7-24-17/h1,3,5,9-11,17,22H,2,4,6-8,12H2/t17-/m1/s1
• InChIKey: WMFRRXFOSPCAMG-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-oxolane-2-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2R)-oxolane-2-carbonyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-pyridin-3-yl-4-[(2R)-tetrahydrofuran-2-ylcarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• 极化性: 36.825916 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.601308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3225558
• LogD (pH = 7.4): 1.3784413
• Log P: 1.3819605
• 摩尔折射率: 92.066 cm^3

Provided by Chembridge

• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.99