7-(5-methylthiophen-2-yl)-4-[(2S)-piperidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 403738
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)[C@H]2NCCCC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)[C@@H]1CCCCN1
• InChI: InChI=1S/C20H24N2O3S/c1-13-5-6-18(26-13)14-10-15-12-22(8-9-25-19(15)17(23)11-14)20(24)16-4-2-3-7-21-16/h5-6,10-11,16,21,23H,2-4,7-9,12H2,1H3/t16-/m0/s1
• InChIKey: MVWDRXYTEJKWGW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-[(2S)-piperidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-4-[(2S)-piperidine-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-methyl-2-thienyl)-4-[(2S)-piperidin-2-ylcarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.6128025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14330204
• LogD (pH = 7.4): 1.6561488
• Log P: 2.794142
• 摩尔折射率: 102.451 cm^3
• 极化性: 40.814217 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.09
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2