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

• ChemBase编号: 746777
• 分子式: C26H27NO4S
• 平均质量: 449.56188
• 单一同位素质量: 449.16607935
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)C2CCC2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)C1CCC1
• InChI: InChI=1S/C26H27NO4S/c28-26(17-4-3-5-17)27-9-11-30-25-19(14-27)12-18(13-23(25)31-20-8-10-29-15-20)22-16-32-24-7-2-1-6-21(22)24/h1-2,6-7,12-13,16-17,20H,3-5,8-11,14-15H2
• InChIKey: YKKWTNHLIWOJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-cyclobutanecarbonyl-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-cyclobutanecarbonyl-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(cyclobutylcarbonyl)-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): 4.3035107
• LogD (pH = 7.4): 4.3035107
• Log P: 4.3035107
• 摩尔折射率: 123.9159 cm^3
• 极化性: 50.606483 Å^3
• 极化表面积: 48.0 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: 4.25
• LOG S: -5.12
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4