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

• ChemBase编号: 471450
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1ncccc1C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1ncccc1C
• InChI: InChI=1S/C21H22N2O2S/c1-14-4-3-7-22-18(14)13-23-8-9-25-21-17(12-23)10-16(11-19(21)24)20-6-5-15(2)26-20/h3-7,10-11,24H,8-9,12-13H2,1-2H3
• InChIKey: HNIHFHCEIKLICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylpyridin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(3-methylpyridin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(3-methylpyridin-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: 9.522707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7823584
• LogD (pH = 7.4): 4.430679
• Log P: 4.4538093
• 摩尔折射率: 105.1329 cm^3
• 极化性: 41.598366 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: 3.1
• LOG S: -2.21
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3