4-cyclobutanecarbonyl-9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 523458
• 分子式: C27H27NO3S
• 平均质量: 445.57318
• 单一同位素质量: 445.17116473
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(OC3c4c(CC3)cccc4)cc(c3sccc3)c2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1CCc2c1cccc2)c1cccs1)C1CCC1
• InChI: InChI=1S/C27H27NO3S/c29-27(19-6-3-7-19)28-12-13-30-26-21(17-28)15-20(25-9-4-14-32-25)16-24(26)31-23-11-10-18-5-1-2-8-22(18)23/h1-2,4-5,8-9,14-16,19,23H,3,6-7,10-13,17H2
• InChIKey: NANDBRRULJIZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclobutanecarbonyl-9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclobutylcarbonyl)-9-(2,3-dihydro-1H-inden-1-yloxy)-7-(2-thienyl)-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): 5.572105
• LogD (pH = 7.4): 5.572105
• Log P: 5.572105
• 摩尔折射率: 126.049 cm^3
• 极化性: 50.073914 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.51
• LOG S: -6.55
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4