N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-6-methylpyridine-2-carboxamide

• ChemBase编号: 341315
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1nc(ccc1)C)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2cccc(n2)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H27N3O3/c1-4-17-14-24(13-16-12-18(26-3)8-9-20(16)27-17)11-10-22-21(25)19-7-5-6-15(2)23-19/h5-9,12,17H,4,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: PKLMHYPDYVBALV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-6-methylpyridine-2-carboxamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-6-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.669607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1406275
• LogD (pH = 7.4): 2.4260995
• Log P: 2.5424578
• 摩尔折射率: 104.6276 cm^3
• 极化性: 40.505558 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -3.94
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4