7-(1-benzothiophen-3-yl)-4-(piperidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 558067
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)C2CCNCC2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)C1CCNCC1
• InChI: InChI=1S/C23H24N2O3S/c26-20-12-16(19-14-29-21-4-2-1-3-18(19)21)11-17-13-25(9-10-28-22(17)20)23(27)15-5-7-24-8-6-15/h1-4,11-12,14-15,24,26H,5-10,13H2
• InChIKey: TUGCJYOXAIYNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(piperidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(piperidine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-(piperidin-4-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.494058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.085809916
• LogD (pH = 7.4): 0.57750946
• Log P: 2.3143606
• 摩尔折射率: 114.2549 cm^3
• 极化性: 46.5838 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: 4.29
• LOG S: -5.84
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2