2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N,N-dimethylacetamide

• ChemBase编号: 714772
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CC(=O)N(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(=O)N(C)C)c1ccc(s1)C
• InChI: InChI=1S/C19H24N2O3S/c1-13-5-6-17(25-13)14-9-15-11-21(12-18(22)20(2)3)7-8-24-19(15)16(10-14)23-4/h5-6,9-10H,7-8,11-12H2,1-4H3
• InChIKey: YVEBRQFMSFDOQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8834764
• LogD (pH = 7.4): 2.5929224
• Log P: 2.6164021
• 摩尔折射率: 100.3407 cm^3
• 极化性: 39.773182 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4