1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 723103
• 分子式: C27H26N2O4S
• 平均质量: 474.57134
• 单一同位素质量: 474.16132832
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)Cc1cscc1)C3)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccsc1)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C27H26N2O4S/c1-17-11-22(28-26-21(17)5-4-6-23(26)31-2)19-13-20-15-29(25(30)12-18-7-10-34-16-18)8-9-33-27(20)24(14-19)32-3/h4-7,10-11,13-14,16H,8-9,12,15H2,1-3H3
• InChIKey: UNXVBXAZRVJBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-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-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-4-(3-thienylacetyl)-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): 4.8149877
• LogD (pH = 7.4): 4.81592
• Log P: 4.815932
• 摩尔折射率: 131.8469 cm^3
• 极化性: 53.29915 Å^3
• 极化表面积: 60.89 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: 4.88
• LOG S: -5.87
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3