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

• ChemBase编号: 843475
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)CC1CC=CCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1CCC=CC1)c1ccccn1
• InChI: InChI=1S/C21H24N2O2/c24-20-13-17(19-8-4-5-9-22-19)12-18-15-23(10-11-25-21(18)20)14-16-6-2-1-3-7-16/h1-2,4-5,8-9,12-13,16,24H,3,6-7,10-11,14-15H2
• InChIKey: YZOUFOBQFRXQOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.50566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0341377
• LogD (pH = 7.4): 2.8175588
• Log P: 3.617667
• 摩尔折射率: 100.5447 cm^3
• 极化性: 39.943317 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -3.96
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3