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

• ChemBase编号: 683953
• 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)c2cocc2)C3)csc2c1cccc2
• Canonical SMILES: O=C(c1cocc1)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C26H23NO5S/c28-26(17-5-8-29-14-17)27-7-10-31-25-19(13-27)11-18(12-23(25)32-20-6-9-30-15-20)22-16-33-24-4-2-1-3-21(22)24/h1-5,8,11-12,14,16,20H,6-7,9-10,13,15H2
• InChIKey: KKJMPHYFSBBDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(furan-3-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(furan-3-carbonyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(3-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): 4.073566
• LogD (pH = 7.4): 4.073566
• Log P: 4.073566
• 摩尔折射率: 125.0996 cm^3
• 极化性: 50.203453 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: -5.03
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 4