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

• ChemBase编号: 426466
• 分子式: C24H25NO3S
• 平均质量: 407.5252
• 单一同位素质量: 407.15551467
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C(=O)C2CCC2)C3)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1csc2c1cccc2
• InChI: InChI=1S/C24H25NO3S/c1-2-27-21-13-17(20-15-29-22-9-4-3-8-19(20)22)12-18-14-25(10-11-28-23(18)21)24(26)16-6-5-7-16/h3-4,8-9,12-13,15-16H,2,5-7,10-11,14H2,1H3
• InChIKey: RWIOCDXYJVMHMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7590923
• LogD (pH = 7.4): 4.7590923
• Log P: 4.7590923
• 摩尔折射率: 115.0544 cm^3
• 极化性: 46.979366 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 5.03
• LOG S: -5.8
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2