4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 716322
• 分子式: C31H31N3O5
• 平均质量: 525.59494
• 单一同位素质量: 525.22637111
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)OCC3OCCCC3)OCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccnc1
• InChI: InChI=1S/C31H31N3O5/c1-21-28(29(33-39-21)22-8-3-2-4-9-22)31(35)34-13-15-37-30-25(19-34)16-24(23-10-7-12-32-18-23)17-27(30)38-20-26-11-5-6-14-36-26/h2-4,7-10,12,16-18,26H,5-6,11,13-15,19-20H2,1H3
• InChIKey: LSULASOCMUPNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-7-(3-pyridinyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• LogD (pH = 7.4): 4.3979235
• Log P: 4.398737
• 摩尔折射率: 147.6907 cm^3
• 极化性: 58.67004 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.339398

Provided by Chembridge

• Log P: 4.99
• LOG S: -5.63
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0