1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 541231
• 分子式: C28H28N2O5S
• 平均质量: 504.59732
• 单一同位素质量: 504.17189301
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4csc5c4cccc5)c3)OC3CCOC3)OCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1CCOC1)c1csc2c1cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C28H28N2O5S/c1-17-23(18(2)35-29-17)13-27(31)30-8-10-33-28-20(14-30)11-19(12-25(28)34-21-7-9-32-15-21)24-16-36-26-6-4-3-5-22(24)26/h3-6,11-12,16,21H,7-10,13-15H2,1-2H3
• InChIKey: JIXDPBQRMKHOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 7-(1-benzothien-3-yl)-4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-9-(tetrahydro-3-furanyloxy)-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): 3.6089153
• LogD (pH = 7.4): 3.608962
• Log P: 3.6089628
• 摩尔折射率: 137.8208 cm^3
• 极化性: 54.900208 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.54
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5