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

• ChemBase编号: 357119
• 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)NCCC(=O)N)C
• Canonical SMILES: CN1C(COc2c1cc(cc2)C(=O)N1CCOCC1)CC(=O)NCCC(=O)N
• InChI: InChI=1S/C19H26N4O5/c1-22-14(11-18(25)21-5-4-17(20)24)12-28-16-3-2-13(10-15(16)22)19(26)23-6-8-27-9-7-23/h2-3,10,14H,4-9,11-12H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: AOFZYAIYCCDGSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.056135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0688661
• LogD (pH = 7.4): -1.0688646
• Log P: -1.0688646
• 摩尔折射率: 102.7064 cm^3
• 极化性: 38.830345 Å^3
• 极化表面积: 114.2 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: 2
• Log P: -2.44
• LOG S: -1.27
• 极化表面积: 114.2 Å^2
• 可自由旋转的化学键: 6