1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase编号: 324997
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12c(c(cc(c2)c2nnc(cc2)OC)OC)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(nn1)OC
• InChI: InChI=1S/C20H23N3O4/c1-4-5-6-19(24)23-9-10-27-20-15(13-23)11-14(12-17(20)25-2)16-7-8-18(26-3)22-21-16/h4,7-8,11-12H,1,5-6,9-10,13H2,2-3H3
• InChIKey: CQABQLXMBKKBOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC传统名: 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 9-methoxy-7-(6-methoxy-3-pyridazinyl)-4-(4-pentenoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.212764
• LogD (pH = 7.4): 2.212774
• Log P: 2.2127743
• 摩尔折射率: 102.9496 cm^3
• 极化性: 40.175774 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.21
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 4