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

• ChemBase编号: 838690
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C(=O)CCN2OCCC2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCN1CCCO1)c1ccc(s1)C
• InChI: InChI=1S/C21H26N2O4S/c1-15-4-5-19(28-15)16-12-17-14-22(9-11-26-21(17)18(13-16)25-2)20(24)6-8-23-7-3-10-27-23/h4-5,12-13H,3,6-11,14H2,1-2H3
• InChIKey: XOWXOXODVWJYIB-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]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 4-(3-isoxazolidin-2-ylpropanoyl)-9-methoxy-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3547595
• LogD (pH = 7.4): 2.3549128
• Log P: 2.3549147
• 摩尔折射率: 108.8887 cm^3
• 极化性: 43.423897 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.1
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5