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

• ChemBase编号: 659143
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCN1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCN1CCOCC1
• InChI: InChI=1S/C20H26N2O3S/c1-15-2-3-19(26-15)16-12-17-14-22(5-4-21-6-9-24-10-7-21)8-11-25-20(17)18(23)13-16/h2-3,12-13,23H,4-11,14H2,1H3
• InChIKey: JCZCZYWNNFFUCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.527628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1897591
• LogD (pH = 7.4): 2.8136363
• Log P: 3.1522593
• 摩尔折射率: 105.2518 cm^3
• 极化性: 41.82616 Å^3
• 极化表面积: 45.17 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: 2.5
• LOG S: -3.06
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4