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

• ChemBase编号: 675472
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C3)CC(=O)N)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(=O)N)c1csc2c1cccc2
• InChI: InChI=1S/C20H20N2O3S/c1-24-17-9-13(16-12-26-18-5-3-2-4-15(16)18)8-14-10-22(11-19(21)23)6-7-25-20(14)17/h2-5,8-9,12H,6-7,10-11H2,1H3,(H2,21,23)
• InChIKey: JIDMCPZQRHKTAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.905817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0294635
• LogD (pH = 7.4): 2.606406
• Log P: 2.622066
• 摩尔折射率: 101.9412 cm^3
• 极化性: 41.85771 Å^3
• 极化表面积: 64.79 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: 4.08
• LOG S: -5.37
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4