4-[(4-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 565867
• 分子式: C26H24N2O3
• 平均质量: 412.48036
• 单一同位素质量: 412.17869264
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C26H24N2O3/c1-30-25-9-8-19(22-6-2-3-7-23(22)25)16-28-11-12-31-26-21(17-28)13-20(14-24(26)29)18-5-4-10-27-15-18/h2-10,13-15,29H,11-12,16-17H2,1H3
• InChIKey: SCCQVYPHRZNSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(4-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(4-methoxy-1-naphthyl)methyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.608647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1596036
• LogD (pH = 7.4): 3.8627875
• Log P: 4.2677126
• 摩尔折射率: 121.5811 cm^3
• 极化性: 49.5312 Å^3
• 极化表面积: 54.82 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: 1
• Log P: 4.51
• LOG S: -4.46
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3