7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-(quinoline-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 360951
• 分子式: C30H28N2O4
• 平均质量: 480.55432
• 单一同位素质量: 480.20490739
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCOc2c(C1)cc(cc2OC1CCOC1)c1ccccc1C
• InChI: InChI=1S/C30H28N2O4/c1-20-6-2-4-8-25(20)22-16-23-18-32(30(33)27-11-10-21-7-3-5-9-26(21)31-27)13-15-35-29(23)28(17-22)36-24-12-14-34-19-24/h2-11,16-17,24H,12-15,18-19H2,1H3
• InChIKey: MSDBNIIWVLOVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-(quinoline-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-(quinoline-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-4-(2-quinolinylcarbonyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1142178
• LogD (pH = 7.4): 5.114222
• Log P: 5.114222
• 摩尔折射率: 137.8366 cm^3
• 极化性: 55.59771 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.87
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4