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

• ChemBase编号: 414413
• 分子式: C27H25NO4S2
• 平均质量: 491.6217
• 单一同位素质量: 491.12250029
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)Cc2cscc2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)Cc1cscc1
• InChI: InChI=1S/C27H25NO4S2/c29-26(11-18-6-10-33-16-18)28-7-9-31-27-20(14-28)12-19(13-24(27)32-21-5-8-30-15-21)23-17-34-25-4-2-1-3-22(23)25/h1-4,6,10,12-13,16-17,21H,5,7-9,11,14-15H2
• InChIKey: XSRIAMMWZWWSSC-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-(thiophen-3-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-(thiophen-3-yl)ethanone
• 别名: 7-(1-benzothien-3-yl)-9-(tetrahydro-3-furanyloxy)-4-(3-thienylacetyl)-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): 4.693928
• LogD (pH = 7.4): 4.693928
• Log P: 4.693928
• 摩尔折射率: 133.7434 cm^3
• 极化性: 54.04414 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -6.1
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5