9-methoxy-7-(6-methoxypyridazin-3-yl)-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 508880
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(c(cc(c1)c1nnc(cc1)OC)OC)OCCN(C2)Cc1ncccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccn1)c1ccc(nn1)OC
• InChI: InChI=1S/C21H22N4O3/c1-26-19-12-15(18-6-7-20(27-2)24-23-18)11-16-13-25(9-10-28-21(16)19)14-17-5-3-4-8-22-17/h3-8,11-12H,9-10,13-14H2,1-2H3
• InChIKey: ZSMDAAINNWISLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-3-pyridazinyl)-4-(2-pyridinylmethyl)-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): 1.637638
• LogD (pH = 7.4): 2.2698278
• Log P: 2.2884672
• 摩尔折射率: 106.7389 cm^3
• 极化性: 42.064972 Å^3
• 极化表面积: 69.6 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: 7
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.83
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 3