1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 592931
• 分子式: C28H29N3O5S
• 平均质量: 519.61196
• 单一同位素质量: 519.18279204
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)Cc1nc(sc1)C)C3)C)cc(cc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1csc(n1)C)c1cc(C)c2c(n1)c(OC)cc(c2)OC
• InChI: InChI=1S/C28H29N3O5S/c1-16-8-23(30-27-22(16)12-21(33-3)13-24(27)34-4)18-9-19-14-31(6-7-36-28(19)25(10-18)35-5)26(32)11-20-15-37-17(2)29-20/h8-10,12-13,15H,6-7,11,14H2,1-5H3
• InChIKey: SDRSEZGNXFIFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 7-(6,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Log P: 4.0455265
• 摩尔折射率: 140.4814 cm^3
• 极化性: 56.68681 Å^3
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.043056
• LogD (pH = 7.4): 4.045495

Provided by Chembridge

• Log P: 4.36
• LOG S: -5.81
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 0