N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 522210
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-14-11-15(2)23(19(25)21-14)8-7-20-18(24)13-22-9-10-26-17-6-4-3-5-16(17)12-22/h3-6,11H,7-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: SHWXOTNFXHGWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.303488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56699866
• LogD (pH = 7.4): 0.30655363
• Log P: 0.34405562
• 摩尔折射率: 100.2005 cm^3
• 极化性: 37.924248 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.08
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5