N-methyl-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 701210
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)N(CC(C)C)C)C
• Canonical SMILES: CC(CN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1)C)C
• InChI: InChI=1S/C21H31N3O4/c1-15(2)13-22(3)20(25)12-17-14-28-19-6-5-16(11-18(19)23(17)4)21(26)24-7-9-27-10-8-24/h5-6,11,15,17H,7-10,12-14H2,1-4H3
• InChIKey: POXNGRIIZKJYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: N-methyl-2-[4-methyl-6-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(2-methylpropyl)acetamide
• 别名: N-isobutyl-N-methyl-2-[4-methyl-6-(morpholin-4-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4910595
• LogD (pH = 7.4): 1.4910612
• Log P: 1.4910612
• 摩尔折射率: 108.7411 cm^3
• 极化性: 41.226933 Å^3
• 极化表面积: 62.32 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: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.36
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5