2-(dimethyl-1,2-oxazol-4-yl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 602758
• 分子式: C27H32N2O5S
• 平均质量: 496.61838
• 单一同位素质量: 496.20319313
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)OCC3OCCCC3)OCC2)c(onc1C)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C27H32N2O5S/c1-17-7-8-25(35-17)20-12-21-15-29(26(30)14-23-18(2)28-34-19(23)3)9-11-32-27(21)24(13-20)33-16-22-6-4-5-10-31-22/h7-8,12-13,22H,4-6,9-11,14-16H2,1-3H3
• InChIKey: FKUGXRCDPOZQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-7-(5-methyl-2-thienyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 4.1178308
• LogD (pH = 7.4): 4.1178775
• Log P: 4.117878
• 摩尔折射率: 135.6725 cm^3
• 极化性: 52.848377 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.32
• LOG S: -6.61
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6