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

• ChemBase编号: 654505
• 分子式: C19H26N4O5
• 平均质量: 390.43354
• 单一同位素质量: 390.19031995
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)N(CC(=O)N)C)C
• Canonical SMILES: NC(=O)CN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H26N4O5/c1-21(11-17(20)24)18(25)10-14-12-28-16-4-3-13(9-15(16)22(14)2)19(26)23-5-7-27-8-6-23/h3-4,9,14H,5-8,10-12H2,1-2H3,(H2,20,24)
• InChIKey: FYBKWZVHPLQPKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0822028
• LogD (pH = 7.4): -1.0822012
• Log P: -1.0822012
• 摩尔折射率: 102.9037 cm^3
• 极化性: 38.830345 Å^3
• 极化表面积: 105.41 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: -1.76
• LOG S: -1.85
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 5