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

• ChemBase编号: 728111
• 分子式: C19H25N3O6
• 平均质量: 391.4183
• 单一同位素质量: 391.17433554
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)N(CC(=O)O)C)C
• Canonical SMILES: OC(=O)CN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H25N3O6/c1-20(11-18(24)25)17(23)10-14-12-28-16-4-3-13(9-15(16)21(14)2)19(26)22-5-7-27-8-6-22/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,24,25)
• InChIKey: UBZIEABHSDIEHV-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}acetic acid
• IUPAC传统名: {N-methyl-2-[4-methyl-6-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamido}acetic acid
• 别名: (methyl{[4-methyl-6-(morpholin-4-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.528021
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2404575
• LogD (pH = 7.4): -3.6422389
• Log P: -0.27525863
• 摩尔折射率: 101.0815 cm^3
• 极化性: 38.16952 Å^3
• 极化表面积: 99.62 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: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -2.27
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 5