7-(1-benzothiophen-3-yl)-4-(furan-2-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 611963
• 分子式: C26H23NO5S
• 平均质量: 461.52952
• 单一同位素质量: 461.12969384
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)c2occc2)C3)csc2c1cccc2
• Canonical SMILES: O=C(c1ccco1)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C26H23NO5S/c28-26(22-5-3-9-30-22)27-8-11-31-25-18(14-27)12-17(13-23(25)32-19-7-10-29-15-19)21-16-33-24-6-2-1-4-20(21)24/h1-6,9,12-13,16,19H,7-8,10-11,14-15H2
• InChIKey: IMVDWMIHENRMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(furan-2-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(furan-2-carbonyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(2-furoyl)-9-(tetrahydro-3-furanyloxy)-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): 3.993567
• LogD (pH = 7.4): 3.993567
• Log P: 3.993567
• 摩尔折射率: 124.9771 cm^3
• 极化性: 50.206924 Å^3
• 极化表面积: 61.14 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: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.3
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 4