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

• ChemBase编号: 572920
• 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)CCc1ncccc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCc1ccccn1
• InChI: InChI=1S/C21H22N2O2S/c1-15-5-6-20(26-15)16-12-17-14-23(9-7-18-4-2-3-8-22-18)10-11-25-21(17)19(24)13-16/h2-6,8,12-13,24H,7,9-11,14H2,1H3
• InChIKey: MHUXPOXRMZEJJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.528257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1968834
• LogD (pH = 7.4): 3.828886
• Log P: 4.1774006
• 摩尔折射率: 104.7911 cm^3
• 极化性: 41.60074 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: 3.16
• LOG S: -2.26
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4