4-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 426332
• 分子式: C23H19N3O4
• 平均质量: 401.41466
• 单一同位素质量: 401.1375561
• SMILES: c1(C(=O)N2Cc3c(OCC2)cccc3)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C23H19N3O4/c27-23(26-11-12-28-20-8-2-1-5-17(20)14-26)19-13-18(30-25-19)15-29-21-9-3-6-16-7-4-10-24-22(16)21/h1-10,13H,11-12,14-15H2
• InChIKey: FPWMUCUMJHEZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-({5-[(8-quinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-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): 3.0604367
• LogD (pH = 7.4): 3.0613568
• Log P: 3.0613685
• 摩尔折射率: 109.9812 cm^3
• 极化性: 42.94078 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.5
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4