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

• ChemBase编号: 794853
• 分子式: C24H23N3O6
• 平均质量: 449.45592
• 单一同位素质量: 449.15868547
• SMILES: c12c(c(cc(c2)c2nnc(cc2)OC)OC)OCCN(C(=O)Cc2cc3c(OCO3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc2c(c1)OCO2)c1ccc(nn1)OC
• InChI: InChI=1S/C24H23N3O6/c1-29-21-12-16(18-4-6-22(30-2)26-25-18)11-17-13-27(7-8-31-24(17)21)23(28)10-15-3-5-19-20(9-15)33-14-32-19/h3-6,9,11-12H,7-8,10,13-14H2,1-2H3
• InChIKey: NBGGFXJXVKYWBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.3846524
• LogD (pH = 7.4): 2.3846622
• Log P: 2.3846624
• 摩尔折射率: 119.5654 cm^3
• 极化性: 46.964565 Å^3
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.36
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 3