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

• ChemBase编号: 709269
• 分子式: C21H21NO3S2
• 平均质量: 399.52634
• 单一同位素质量: 399.09628554
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cscc1)c1ccc(s1)C
• InChI: InChI=1S/C21H21NO3S2/c1-14-3-4-19(27-14)16-10-17-12-22(20(23)9-15-5-8-26-13-15)6-7-25-21(17)18(11-16)24-2/h3-5,8,10-11,13H,6-7,9,12H2,1-2H3
• InChIKey: KDENMIBHNXFGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(5-methylthiophen-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-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 9-methoxy-7-(5-methyl-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): 4.3396854
• LogD (pH = 7.4): 4.3396854
• Log P: 4.3396854
• 摩尔折射率: 108.7394 cm^3
• 极化性: 42.806377 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: 4.3
• LOG S: -5.55
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3