N,N-diethyl-2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 457843
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CN1CCOc2c(C1)cc(cc2OC)c1cccs1)CC
• InChI: InChI=1S/C20H26N2O3S/c1-4-22(5-2)19(23)14-21-8-9-25-20-16(13-21)11-15(12-17(20)24-3)18-7-6-10-26-18/h6-7,10-12H,4-5,8-9,13-14H2,1-3H3
• InChIKey: QQEXNGQLYYQIJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.6841571
• 摩尔折射率: 104.7816 cm^3
• 极化性: 41.697388 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8535981
• LogD (pH = 7.4): 2.6536527

Provided by Chembridge

• Log P: 3.3
• LOG S: -4.75
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0