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

• ChemBase编号: 768316
• 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)CC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H26N2O2S/c1-14-5-6-19(25-14)15-10-16-12-22(13-17-4-3-7-21(17)2)8-9-24-20(16)18(23)11-15/h5-6,10-11,17,23H,3-4,7-9,12-13H2,1-2H3
• InChIKey: WVEHHWZJRKUYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methylpyrrolidin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1-methylpyrrolidin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-methylpyrrolidin-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: 9.713609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52645326
• LogD (pH = 7.4): 2.080323
• Log P: 3.328661
• 摩尔折射率: 103.3885 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.52
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3