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

• ChemBase编号: 495124
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(N2Cc3c(c(cc(c4sccc4)c3)OC)OCC2)c(C(=O)N)cccn1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1ncccc1C(=O)N)c1cccs1
• InChI: InChI=1S/C20H19N3O3S/c1-25-16-11-13(17-5-3-9-27-17)10-14-12-23(7-8-26-18(14)16)20-15(19(21)24)4-2-6-22-20/h2-6,9-11H,7-8,12H2,1H3,(H2,21,24)
• InChIKey: LOUZHSFWDDGMBI-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-3-carboxamide
• IUPAC传统名: 2-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide
• 别名: 2-[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.732835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8403158
• LogD (pH = 7.4): 2.968762
• Log P: 2.970694
• 摩尔折射率: 105.3177 cm^3
• 极化性: 40.585205 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: 2.5
• LOG S: -4.12
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 4