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

• ChemBase编号: 629562
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCN1CCCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCN1CCCC1
• InChI: InChI=1S/C20H26N2O2S/c1-15-4-5-19(25-15)16-12-17-14-22(9-8-21-6-2-3-7-21)10-11-24-20(17)18(23)13-16/h4-5,12-13,23H,2-3,6-11,14H2,1H3
• InChIKey: QSVZPJSCMLZBKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 103.7183 cm^3
• 极化性: 41.145554 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.705533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49737966
• LogD (pH = 7.4): 2.0411189
• Log P: 3.2815402

Provided by Chembridge

• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.87