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

• ChemBase编号: 328642
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c12c(c(cc(c2)c2nnc(cc2)OC)OC)OCCN(C(=O)CCn2nc(cc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCn1ccc(n1)C)c1ccc(nn1)OC
• InChI: InChI=1S/C22H25N5O4/c1-15-6-8-27(25-15)9-7-21(28)26-10-11-31-22-17(14-26)12-16(13-19(22)29-2)18-4-5-20(30-3)24-23-18/h4-6,8,12-13H,7,9-11,14H2,1-3H3
• InChIKey: UTEITAPMUAVNRB-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]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 9-methoxy-7-(6-methoxy-3-pyridazinyl)-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3968219
• LogD (pH = 7.4): 1.3978932
• Log P: 1.3979068
• 摩尔折射率: 126.7698 cm^3
• 极化性: 44.90811 Å^3
• 极化表面积: 91.6 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: 8
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.92
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 4