2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 548638
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c12c(c(cc(c3sccc3)c2)OC)OCCN(c2cc(C(=O)N)ccn2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1nccc(c1)C(=O)N)c1cccs1
• InChI: InChI=1S/C20H19N3O3S/c1-25-16-10-14(17-3-2-8-27-17)9-15-12-23(6-7-26-19(15)16)18-11-13(20(21)24)4-5-22-18/h2-5,8-11H,6-7,12H2,1H3,(H2,21,24)
• InChIKey: PJSAWGQMVNGFMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-4-carboxamide
• 别名: 2-[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.848322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9126918
• LogD (pH = 7.4): 2.9699101
• Log P: 2.970694
• 摩尔折射率: 105.3177 cm^3
• 极化性: 40.583668 Å^3
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.21
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 4