7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 317346
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: N1(C(=O)c2sccc2)Cc2c(OCC1)ccc(c2)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccs1
• InChI: InChI=1S/C26H27N3O3S/c30-25(20-4-1-9-27-15-20)21-5-2-10-28(17-21)16-19-7-8-23-22(14-19)18-29(11-12-32-23)26(31)24-6-3-13-33-24/h1,3-4,6-9,13-15,21H,2,5,10-12,16-18H2
• InChIKey: JQTQXGWAJMYOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 3-pyridinyl(1-{[4-(2-thienylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.948481
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.047258
• LogD (pH = 7.4): 2.7710326
• Log P: 3.286378
• 摩尔折射率: 129.3573 cm^3
• 极化性: 49.329784 Å^3
• 极化表面积: 62.74 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: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.2
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5