2-methoxyethyl 7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate

• ChemBase编号: 685162
• 分子式: C21H21NO5S
• 平均质量: 399.46014
• 单一同位素质量: 399.11404378
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)OCCOC)C3)csc2c1cccc2
• Canonical SMILES: COCCOC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C21H21NO5S/c1-25-8-9-27-21(24)22-6-7-26-20-15(12-22)10-14(11-18(20)23)17-13-28-19-5-3-2-4-16(17)19/h2-5,10-11,13,23H,6-9,12H2,1H3
• InChIKey: ZZTGSIADVKZVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate
• IUPAC传统名: 2-methoxyethyl 7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• 别名: 2-methoxyethyl 7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxylate

理论计算性质

JChem

• Acid pKa: 9.59776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6043067
• LogD (pH = 7.4): 3.6016145
• Log P: 3.6043413
• 摩尔折射率: 106.4904 cm^3
• 极化性: 43.46616 Å^3
• 极化表面积: 68.23 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: 1
• Log P: 4.19
• LOG S: -5.69
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5