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

• ChemBase编号: 680794
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)C2(OCCCC2)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(C1(C)CCCCO1)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H24N2O4/c1-21(6-2-3-9-27-21)20(25)23-8-10-26-19-17(14-23)11-16(12-18(19)24)15-5-4-7-22-13-15/h4-5,7,11-13,24H,2-3,6,8-10,14H2,1H3
• InChIKey: GOZGEBOYUCAJAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1998904
• LogD (pH = 7.4): 2.255776
• Log P: 2.259295
• 摩尔折射率: 101.3803 cm^3
• 极化性: 40.508327 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.14
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 2