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

• ChemBase编号: 499305
• 分子式: C20H19NO3S2
• 平均质量: 385.49976
• 单一同位素质量: 385.08063547
• SMILES: c12c(c(cc(c3sccc3)c2)OC)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccsc1)c1cccs1
• InChI: InChI=1S/C20H19NO3S2/c1-23-17-11-15(18-3-2-7-26-18)10-16-12-21(5-6-24-20(16)17)19(22)9-14-4-8-25-13-14/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3
• InChIKey: DAOHVTFXIBENLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 9-methoxy-7-(2-thienyl)-4-(3-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6938245
• LogD (pH = 7.4): 3.6938245
• Log P: 3.6938245
• 摩尔折射率: 103.6831 cm^3
• 极化性: 41.047394 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.9
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3