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

• ChemBase编号: 441013
• 分子式: C26H26N2O4S
• 平均质量: 462.56064
• 单一同位素质量: 462.16132832
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4csc5c4cccc5)c3)OCC)OCC2)c(onc1C)C
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)Cc1c(C)noc1C)c1csc2c1cccc2
• InChI: InChI=1S/C26H26N2O4S/c1-4-30-23-12-18(22-15-33-24-8-6-5-7-20(22)24)11-19-14-28(9-10-31-26(19)23)25(29)13-21-16(2)27-32-17(21)3/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3
• InChIKey: DSMGGAHSMUTSQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-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-ethoxy-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-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.064497
• LogD (pH = 7.4): 4.0645437
• Log P: 4.064544
• 摩尔折射率: 128.9593 cm^3
• 极化性: 51.256687 Å^3
• 极化表面积: 64.8 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: 4.73
• LOG S: -6.2
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3