(2E)-1-[7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 587973
• 分子式: C29H28N2O5S
• 平均质量: 516.60802
• 单一同位素质量: 516.17189301
• SMILES: c12c(c(cc(c3nc4c(cc(c(c4)OC)OC)c(c3)C)c2)OC)OCCN(C(=O)/C=C/c2sccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)/C=C/c1cccs1)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C29H28N2O5S/c1-18-12-23(30-24-16-26(34-3)25(33-2)15-22(18)24)19-13-20-17-31(9-10-36-29(20)27(14-19)35-4)28(32)8-7-21-6-5-11-37-21/h5-8,11-16H,9-10,17H2,1-4H3/b8-7+
• InChIKey: CKFXHYAPXFIFAF-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: 7-(6,7-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-[(2E)-3-(2-thienyl)-2-propenoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.1679735
• LogD (pH = 7.4): 5.3135667
• Log P: 5.315792
• 摩尔折射率: 143.7885 cm^3
• 极化性: 57.483017 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.99
• LOG S: -5.5
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 3