7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 429049
• 分子式: C23H20N2O3S2
• 平均质量: 436.5465
• 单一同位素质量: 436.09153451
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C(=O)c2scnc2)C3)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)c1cncs1)c1csc2c1cccc2
• InChI: InChI=1S/C23H20N2O3S2/c1-2-27-19-10-15(18-13-29-20-6-4-3-5-17(18)20)9-16-12-25(7-8-28-22(16)19)23(26)21-11-24-14-30-21/h3-6,9-11,13-14H,2,7-8,12H2,1H3
• InChIKey: ICKFBYWPBKZLLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-9-ethoxy-4-(1,3-thiazol-5-ylcarbonyl)-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): 4.1801295
• LogD (pH = 7.4): 4.1801343
• Log P: 4.1801343
• 摩尔折射率: 118.7172 cm^3
• 极化性: 47.482162 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.07
• LOG S: -5.78
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2