2-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 604757
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: N1(c2c(C#N)cccn2)Cc2c(c(cc(c2)c2nnc(cc2)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1ncccc1C#N)c1ccc(nn1)OC
• InChI: InChI=1S/C21H19N5O3/c1-27-18-11-15(17-5-6-19(28-2)25-24-17)10-16-13-26(8-9-29-20(16)18)21-14(12-22)4-3-7-23-21/h3-7,10-11H,8-9,13H2,1-2H3
• InChIKey: XUKXJXVQNPBRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-3-carbonitrile
• 别名: 2-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.8233945
• LogD (pH = 7.4): 2.824186
• Log P: 2.824196
• 摩尔折射率: 109.1821 cm^3
• 极化性: 41.670734 Å^3
• 极化表面积: 93.39 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: 7
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.66
• 极化表面积: 93.39 Å^2
• 可自由旋转的化学键: 4