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

• ChemBase编号: 495846
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C22H24N2O2S/c1-3-16-5-6-19(23-12-16)14-24-8-9-26-22-18(13-24)10-17(11-20(22)25)21-7-4-15(2)27-21/h4-7,10-12,25H,3,8-9,13-14H2,1-2H3
• InChIKey: VIFLSVRVANWPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylpyridin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(5-ethylpyridin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(5-ethylpyridin-2-yl)methyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.52261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4105606
• LogD (pH = 7.4): 4.8838644
• Log P: 4.898378
• 摩尔折射率: 109.7339 cm^3
• 极化性: 43.442028 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -2.77
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4