3-methyl-7-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 623257
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-15-19(10-22)18-6-7-25(13-17(18)11-23-15)21(26)14-24-8-9-27-20-5-3-2-4-16(20)12-24/h2-5,11H,6-9,12-14H2,1H3
• InChIKey: RZRIBBBXPPKUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 7-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 7-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28412524
• LogD (pH = 7.4): 1.196266
• Log P: 1.2379948
• 摩尔折射率: 102.8735 cm^3
• 极化性: 39.298626 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.65
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 2