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

• ChemBase编号: 547058
• 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)CCCc1cnccc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCCc1cccnc1
• InChI: InChI=1S/C22H24N2O2S/c1-16-6-7-21(27-16)18-12-19-15-24(10-11-26-22(19)20(25)13-18)9-3-5-17-4-2-8-23-14-17/h2,4,6-8,12-14,25H,3,5,9-11,15H2,1H3
• InChIKey: HOLSFRXPOIFPIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.531123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3034315
• LogD (pH = 7.4): 4.135782
• Log P: 4.457956
• 摩尔折射率: 109.9699 cm^3
• 极化性: 43.44559 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -2.83
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5